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

C29H25FN8OS — CID 137056976

About 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137056976) has the molecular formula C29H25FN8OS and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
• PubChem CID: 137056976
• Molecular Formula: C29H25FN8OS
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-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(-c6ccc(F)s6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H25FN8OS/c30-23-7-6-22(40-23)20-8-9-32-28-25(20)35-29(36-28)26-21-12-18(14-33-27(21)38-37-26)17-11-19(15-31-13-17)34-24(39)10-16-4-2-1-3-5-16/h6-9,11-16H,1-5,10H2,(H,34,39)(H,32,35,36)(H,33,37,38)
• InChIKey: DCKHEMVBSWDDAV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137056976) is 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-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(-c6ccc(F)s6)c5[nH]4)c3c2)c1.

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

The InChIKey is DCKHEMVBSWDDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8OS/c30-23-7-6-22(40-23)20-8-9-32-28-25(20)35-29(36-28)26-21-12-18(14-33-27(21)38-37-26)17-11-19(15-31-13-17)34-24(39)10-16-4-2-1-3-5-16/h6-9,11-16H,1-5,10H2,(H,34,39)(H,32,35,36)(H,33,37,38).

What are the key properties of 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-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-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 552.64 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137056976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).