N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C34H39F3N6O2 — CID 143032096

About N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 143032096) has the molecular formula C34H39F3N6O2 and a molecular weight of 620.72 g/mol. Its IUPAC name is N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 143032096
• Molecular Formula: C34H39F3N6O2
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.31
• IUPAC Name: N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CCC1=CCC=C(NC(=O)c2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C=C1c1cc2cnc(NC)cc2n(C)c1=O
• InChI: InChI=1S/C34H39F3N6O2/c1-5-22-8-7-9-26(18-27(22)28-16-25-20-39-31(38-3)19-30(25)41(4)33(28)45)40-32(44)23-10-11-24(29(17-23)34(35,36)37)21-43-14-12-42(6-2)13-15-43/h8-11,16-20H,5-7,12-15,21H2,1-4H3,(H,38,39)(H,40,44)
• InChIKey: RHBSFMHMKBUBRL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 143032096) is N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCC1=CCC=C(NC(=O)c2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)C=C1c1cc2cnc(NC)cc2n(C)c1=O.

What is the InChIKey of N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RHBSFMHMKBUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O2/c1-5-22-8-7-9-26(18-27(22)28-16-25-20-39-31(38-3)19-30(25)41(4)33(28)45)40-32(44)23-10-11-24(29(17-23)34(35,36)37)21-43-14-12-42(6-2)13-15-43/h8-11,16-20H,5-7,12-15,21H2,1-4H3,(H,38,39)(H,40,44).

What are the key properties of N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 620.72 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-6-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]cyclohepta-1,4,6-trien-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143032096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).