2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

C31H27FN8O — CID 137056778

About 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137056778) has the molecular formula C31H27FN8O and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137056778
• Molecular Formula: C31H27FN8O
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• SMILES: O=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccccc6F)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H27FN8O/c32-25-9-5-4-8-22(25)23-10-11-34-30-27(23)37-31(38-30)28-24-14-20(16-35-29(24)40-39-28)19-13-21(17-33-15-19)36-26(41)12-18-6-2-1-3-7-18/h4-5,8-11,13-18H,1-3,6-7,12H2,(H,36,41)(H,34,37,38)(H,35,39,40)
• InChIKey: YLGLKTFFQYZIGK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137056778) is 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccccc6F)c5[nH]4)c3c2)c1.

What is the InChIKey of 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

The InChIKey is YLGLKTFFQYZIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O/c32-25-9-5-4-8-22(25)23-10-11-34-30-27(23)37-31(38-30)28-24-14-20(16-35-29(24)40-39-28)19-13-21(17-33-15-19)36-26(41)12-18-6-2-1-3-7-18/h4-5,8-11,13-18H,1-3,6-7,12H2,(H,36,41)(H,34,37,38)(H,35,39,40).

What are the key properties of 2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?

2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 546.61 g/mol, XLogP of 6.67, 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-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137056778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).