N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

C27H22F2N8OS — CID 145038992

About N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 145038992) has the molecular formula C27H22F2N8OS and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• PubChem CID: 145038992
• Molecular Formula: C27H22F2N8OS
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• SMILES: CCCCC(=O)Nc1cncc(-c2cnc3c(c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)nn3C)c2F)c1
• InChI: InChI=1S/C27H22F2N8OS/c1-3-4-5-20(38)33-15-10-14(11-30-12-15)16-13-32-27-21(22(16)29)25(36-37(27)2)26-34-17-8-9-31-24(23(17)35-26)18-6-7-19(28)39-18/h6-13H,3-5H2,1-2H3,(H,33,38)(H,34,35)
• InChIKey: XQXLZIHZRXJPLN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The IUPAC name of N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (CID 145038992) is N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

What is the SMILES notation for N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The canonical SMILES for N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is CCCCC(=O)Nc1cncc(-c2cnc3c(c(-c4nc5c(-c6ccc(F)s6)nccc5[nH]4)nn3C)c2F)c1.

What is the InChIKey of N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The InChIKey is XQXLZIHZRXJPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8OS/c1-3-4-5-20(38)33-15-10-14(11-30-12-15)16-13-32-27-21(22(16)29)25(36-37(27)2)26-34-17-8-9-31-24(23(17)35-26)18-6-7-19(28)39-18/h6-13H,3-5H2,1-2H3,(H,33,38)(H,34,35).

What are the key properties of N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 544.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 145038992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).