3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H31F3N6O — CID 68916504

About 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 68916504) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 68916504
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CCc1cncc2[nH]cnc12
• InChI: InChI=1S/C29H31F3N6O/c1-19-3-4-21(13-20(19)5-6-22-15-33-16-26-27(22)35-18-34-26)28(39)36-24-8-7-23(25(14-24)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-4,7-8,13-16,18H,5-6,9-12,17H2,1-2H3,(H,34,35)(H,36,39)
• InChIKey: JPZWZMUSXCKJDI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 68916504) is 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CCc1cncc2[nH]cnc12.

What is the InChIKey of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JPZWZMUSXCKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-19-3-4-21(13-20(19)5-6-22-15-33-16-26-27(22)35-18-34-26)28(39)36-24-8-7-23(25(14-24)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-4,7-8,13-16,18H,5-6,9-12,17H2,1-2H3,(H,34,35)(H,36,39).

What are the key properties of 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 536.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68916504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).