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CAS 1033769-28-6 GNF 5837 molecular structure lightbox
CAS RN: 1033769-28-6

GNF 5837

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  • Purity/Analytical Methods: >99.0%
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1033769-28-6 / 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea | CHEBI:131172 | N-[3-[[2,3-Dihydro-2-oxo-3-(1H-pyrrol-2-ylmethylene)-1H-indol-6-yl]amino]-4-methylphenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]-urea

Standard CAS: 1033769-28-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1033769-28-6
Multi CAS
Yes
Molecular Formula
C28H21F4N5O2
Molecular Weight
535.500000
Exact Mass
535.163138
SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)NC3=CC4=C(C=C3)/C(=C/C5=CC=CN5)/C(=O)N4
InChI
InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-14,33-34H,1H3,(H,36,38)(H2,35,37,39)/b21-12-
InChIKey
YYDUWLSETXNJJT-MTJSOVHGSA-N
Synonyms
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[(3E)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea CHEBI:131172 N-[3-[[2,3-Dihydro-2-oxo-3-(1H-pyrrol-2-ylmethylene)-1H-indol-6-yl]amino]-4-methylphenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]-urea AKOS032947344

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
23
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
5
Molar refractivity
142.24
TPSA
98.05

LogP / Solubility

WLOGP
7.36
MLOGP
6.52
XLogP3
5.2
Consensus LogP
6.36
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-9.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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