CAS RN: 1221713-92-3
NPS-1034
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1221713-92-3
- Purity/Analytical Methods: >99.0%
1221713-92-3 / 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
Basic Information
CAS
1221713-92-3
Multi CAS
No
Molecular Formula
C31H23F2N5O3
Molecular Weight
551.500000
Exact Mass
551.176896
SMILES
CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=CC=C6)F
InChI
InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)
InChIKey
RGAZVGZUBCFHRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
151.66
TPSA
93.94
LogP / Solubility
WLOGP
6.35
MLOGP
5.63
XLogP3
5.8
Consensus LogP
5.93
Log S (ESOL)
-7.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
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)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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