5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine

C31H28FN9 — CID 145034226

About 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine

5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine (PubChem CID 145034226) has the molecular formula C31H28FN9 and a molecular weight of 545.63 g/mol. Its IUPAC name is 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
• PubChem CID: 145034226
• Molecular Formula: C31H28FN9
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.25
• IUPAC Name: 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4nc5c(N6CCN(C)CC6)nccc5[nH]4)n[nH]c3cc2F)c1)c1ccccc1
• InChI: InChI=1S/C31H28FN9/c1-19(20-6-4-3-5-7-20)35-22-14-21(17-33-18-22)23-15-24-27(16-25(23)32)38-39-28(24)30-36-26-8-9-34-31(29(26)37-30)41-12-10-40(2)11-13-41/h3-9,14-18,35H,1,10-13H2,2H3,(H,36,37)(H,38,39)
• InChIKey: OAYCJBHKYPGXBT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.65 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	545.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?

The IUPAC name of 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine (CID 145034226) is 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine.

What is the SMILES notation for 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?

The canonical SMILES for 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4nc5c(N6CCN(C)CC6)nccc5[nH]4)n[nH]c3cc2F)c1)c1ccccc1.

What is the InChIKey of 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?

The InChIKey is OAYCJBHKYPGXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9/c1-19(20-6-4-3-5-7-20)35-22-14-21(17-33-18-22)23-15-24-27(16-25(23)32)38-39-28(24)30-36-26-8-9-34-31(29(26)37-30)41-12-10-40(2)11-13-41/h3-9,14-18,35H,1,10-13H2,2H3,(H,36,37)(H,38,39).

What are the key properties of 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?

5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine has a molecular weight of 545.63 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine is sourced from PubChem (CID 145034226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).