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CAS 717907-75-0 PF-562271 molecular structure lightbox
CAS RN: 717907-75-0

PF-562271

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  • Product code: starshine_CAS717907-75-0
  • Purity/Analytical Methods: >99.0%
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717907-75-0 / N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

Standard CAS: 717907-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
717907-75-0
Multi CAS
No
Molecular Formula
C21H20F3N7O3S
Molecular Weight
507.500000
Exact Mass
507.130043
SMILES
CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C
InChI
InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
InChIKey
MZDKLVOWGIOKTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
123.9
TPSA
129.21

LogP / Solubility

WLOGP
3.14
MLOGP
2.8
XLogP3
2
Consensus LogP
2.65
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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