![CAS 1469284-79-4 [(3R)-1-[2-[1-(4-Chloro-1H-pyrazol-1-yl)cyclopropyl]-3H-imidazo[4,5-b]pyridin-5-yl]-3-piperidinyl]-1-pyrrolidinyl-methanone methanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1469284-79-4.gif)
CAS RN: 1469284-79-4
[(3R)-1-[2-[1-(4-Chloro-1H-pyrazol-1-yl)cyclopropyl]-3H-imidazo[4,5-b]pyridin-5-yl]-3-piperidinyl]-1-pyrrolidinyl-methanone methanesulfonate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1469284-79-4
- Purity/Analytical Methods: >99.0%
1469284-79-4 / [(3R)-1-[2-[1-(4-chloropyrazol-1-yl)cyclopropyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;methanesulfonic acid
Basic Information
CAS
1469284-79-4
Multi CAS
No
Molecular Formula
C23H30ClN7O4S
Molecular Weight
536.000000
Exact Mass
535.176851
SMILES
CS(=O)(=O)O.C1CCN(C1)C(=O)[C@@H]2CCCN(C2)C3=NC4=C(C=C3)NC(=N4)C5(CC5)N6C=C(C=N6)Cl
InChI
InChI=1S/C22H26ClN7O.CH4O3S/c23-16-12-24-30(14-16)22(7-8-22)21-25-17-5-6-18(26-19(17)27-21)29-11-3-4-15(13-29)20(31)28-9-1-2-10-28;1-5(2,3)4/h5-6,12,14-15H,1-4,7-11,13H2,(H,25,26,27);1H3,(H,2,3,4)/t15-;/m1./s1
InChIKey
ZSTFDNQQOJUJFL-XFULWGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
135.66
TPSA
137.31
LogP / Solubility
WLOGP
2.69
MLOGP
2.41
XLogP3
2.69
Consensus LogP
2.6
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
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)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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