3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H26F3N7O — CID 156598096

About 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 156598096) has the molecular formula C31H26F3N7O and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 156598096
• Molecular Formula: C31H26F3N7O
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.22
• IUPAC Name: 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(C#N)c(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H26F3N7O/c1-40-11-13-41(14-12-40)19-24-8-9-25(16-27(24)31(32,33)34)39-30(42)21-5-6-22(17-35)20(15-21)4-7-23-18-38-29(36)28-26(23)3-2-10-37-28/h2-3,5-6,8-10,15-16,18H,11-14,19H2,1H3,(H2,36,38)(H,39,42)
• InChIKey: DBDYNQZLTSGRTP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 156598096) is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(C#N)c(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DBDYNQZLTSGRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O/c1-40-11-13-41(14-12-40)19-24-8-9-25(16-27(24)31(32,33)34)39-30(42)21-5-6-22(17-35)20(15-21)4-7-23-18-38-29(36)28-26(23)3-2-10-37-28/h2-3,5-6,8-10,15-16,18H,11-14,19H2,1H3,(H2,36,38)(H,39,42).

What are the key properties of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 569.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-cyano-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156598096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).