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CAS 1789536-63-5 N-(1H-Pyrazolo[3,4-b]pyridin-3-yl)cyclopentanecarboxamide molecular structure lightbox
CAS RN: 1789536-63-5

N-(1H-Pyrazolo[3,4-b]pyridin-3-yl)cyclopentanecarboxamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260307 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINN900594
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1789536-63-5 / N-(2H-pyrazolo[3,4-b]pyridin-3-yl)cyclopentanecarboxamide

Standard CAS: 1789536-63-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1789536-63-5
Multi CAS
No
Molecular Formula
C12H14N4O
Molecular Weight
230.270000
Exact Mass
230.116761
SMILES
C1CCC(C1)C(=O)NC2=C3C=CC=NC3=NN2
InChI
InChI=1S/C12H14N4O/c17-12(8-4-1-2-5-8)14-11-9-6-3-7-13-10(9)15-16-11/h3,6-8H,1-2,4-5H2,(H2,13,14,15,16,17)
InChIKey
FQYGBGIDNQFULY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.48
TPSA
70.67

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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