![CAS 2172870-89-0 Benzonitrile, 3-[4-(4-amino-1-piperidinyl)-3-(3,5-difluorophenyl)-6-quinolinyl]-2-hydroxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2172870-89-0.png)
CAS RN: 2172870-89-0
Benzonitrile, 3-[4-(4-amino-1-piperidinyl)-3-(3,5-difluorophenyl)-6-quinolinyl]-2-hydroxy-
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2172870-89-0
- Purity/Analytical Methods: >99.0%
2172870-89-0 / 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
Basic Information
CAS
2172870-89-0
Multi CAS
No
Molecular Formula
C27H22F2N4O
Molecular Weight
456.500000
Exact Mass
456.176168
SMILES
C1CN(CCC1N)C2=C3C=C(C=CC3=NC=C2C4=CC(=CC(=C4)F)F)C5=CC=CC(=C5O)C#N
InChI
InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2
InChIKey
GHILNKWBALQPDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
128.33
TPSA
86.17
LogP / Solubility
WLOGP
5.35
MLOGP
4.74
XLogP3
5.3
Consensus LogP
5.13
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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