2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide

C34H32F3N5OS — CID 146581589

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide (PubChem CID 146581589) has the molecular formula C34H32F3N5OS and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide
• PubChem CID: 146581589
• Molecular Formula: C34H32F3N5OS
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.23
• IUPAC Name: 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide
• SMILES: Cc1ccc(Cc2cc(-c3cccnc3)nc3sccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C34H32F3N5OS/c1-22-5-6-23(16-26-18-31(24-4-3-10-38-20-24)40-33-28(26)9-15-44-33)17-29(22)32(43)39-27-8-7-25(30(19-27)34(35,36)37)21-42-13-11-41(2)12-14-42/h3-10,15,17-20H,11-14,16,21H2,1-2H3,(H,39,43)
• InChIKey: RXJAHDSLUALMGG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide?

The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide (CID 146581589) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide.

What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide?

The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide is Cc1ccc(Cc2cc(-c3cccnc3)nc3sccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide?

The InChIKey is RXJAHDSLUALMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5OS/c1-22-5-6-23(16-26-18-31(24-4-3-10-38-20-24)40-33-28(26)9-15-44-33)17-29(22)32(43)39-27-8-7-25(30(19-27)34(35,36)37)21-42-13-11-41(2)12-14-42/h3-10,15,17-20H,11-14,16,21H2,1-2H3,(H,39,43).

What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide?

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide has a molecular weight of 615.73 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)methyl]benzamide is sourced from PubChem (CID 146581589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).