N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C31H27N7O2S — CID 139424338

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 139424338) has the molecular formula C31H27N7O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 139424338
• Molecular Formula: C31H27N7O2S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)nc45)nc23)s1
• InChI: InChI=1S/C31H27N7O2S/c1-17(39)25-12-13-26(41-25)21-8-5-9-23-27(21)36-30(35-23)29-28-24(37-38-29)11-10-22(34-28)19-14-20(16-32-15-19)33-31(40)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,33,40)(H,35,36)(H,37,38)
• InChIKey: ZTAMXQFDBLOYQY-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 139424338) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)nc45)nc23)s1.

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

The InChIKey is ZTAMXQFDBLOYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2S/c1-17(39)25-12-13-26(41-25)21-8-5-9-23-27(21)36-30(35-23)29-28-24(37-38-29)11-10-22(34-28)19-14-20(16-32-15-19)33-31(40)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,33,40)(H,35,36)(H,37,38).

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 561.67 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 139424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).