N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine

C29H26ClN7S — CID 139424539

About N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine

N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine (PubChem CID 139424539) has the molecular formula C29H26ClN7S and a molecular weight of 540.10 g/mol. Its IUPAC name is N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine
• PubChem CID: 139424539
• Molecular Formula: C29H26ClN7S
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine
• SMILES: Clc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)nc23)s1
• InChI: InChI=1S/C29H26ClN7S/c30-25-11-10-24(38-25)20-6-3-7-22-26(20)35-29(34-22)28-27-23(36-37-28)9-8-21(33-27)19-12-18(15-32-16-19)14-31-13-17-4-1-2-5-17/h3,6-12,15-17,31H,1-2,4-5,13-14H2,(H,34,35)(H,36,37)
• InChIKey: OCYBQMLAOIKEIQ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

The IUPAC name of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine (CID 139424539) is N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine.

What is the SMILES notation for N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

The canonical SMILES for N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine is Clc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)nc23)s1.

What is the InChIKey of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

The InChIKey is OCYBQMLAOIKEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7S/c30-25-11-10-24(38-25)20-6-3-7-22-26(20)35-29(34-22)28-27-23(36-37-28)9-8-21(33-27)19-12-18(15-32-16-19)14-31-13-17-4-1-2-5-17/h3,6-12,15-17,31H,1-2,4-5,13-14H2,(H,34,35)(H,36,37).

What are the key properties of N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine has a molecular weight of 540.10 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(5-chlorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine is sourced from PubChem (CID 139424539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).