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CAS 1227163-84-9 (S)-1-(2-(difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine molecular structure lightbox
CAS RN: 1227163-84-9

(S)-1-(2-(difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine

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  • Product code: starshine_CAS1227163-84-9
  • Purity/Analytical Methods: >99.0%
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1227163-84-9 / (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

Standard CAS: 1227163-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227163-84-9
Multi CAS
No
Molecular Formula
C24H16F3N5
Molecular Weight
431.400000
Exact Mass
431.135780
SMILES
C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5
InChI
InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
InChIKey
MRXBCEQZNKUUIP-DEOSSOPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.67
TPSA
77.05

LogP / Solubility

WLOGP
4.63
MLOGP
4.1
XLogP3
3.2
Consensus LogP
3.98
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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