2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

C30H27N7OS — CID 139424250

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

2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 139424250) has the molecular formula C30H27N7OS and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 139424250
• Molecular Formula: C30H27N7OS
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C30H27N7OS/c38-26(13-18-5-2-1-3-6-18)32-21-14-20(15-31-16-21)23-9-10-25-28(33-23)29(37-36-25)30-34-24-8-4-7-22(27(24)35-30)19-11-12-39-17-19/h4,7-12,14-18H,1-3,5-6,13H2,(H,32,38)(H,34,35)(H,36,37)
• InChIKey: QWSUGRGPCBCZKO-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 139424250) is 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3n2)c1.

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

The InChIKey is QWSUGRGPCBCZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7OS/c38-26(13-18-5-2-1-3-6-18)32-21-14-20(15-31-16-21)23-9-10-25-28(33-23)29(37-36-25)30-34-24-8-4-7-22(27(24)35-30)19-11-12-39-17-19/h4,7-12,14-18H,1-3,5-6,13H2,(H,32,38)(H,34,35)(H,36,37).

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

2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 533.66 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 139424250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).