5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C30H28F3N7O — CID 134276859

About 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 134276859) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 134276859
• Molecular Formula: C30H28F3N7O
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ncccc12
• InChI: InChI=1S/C30H28F3N7O/c1-19-20(5-6-21-16-37-28(34)27-25(21)4-3-9-35-27)14-23(17-36-19)29(41)38-24-8-7-22(26(15-24)30(31,32)33)18-40-12-10-39(2)11-13-40/h3-4,7-9,14-17H,10-13,18H2,1-2H3,(H2,34,37)(H,38,41)
• InChIKey: UAFBNXYIUVXCJM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.33
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 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 134276859) is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ncccc12.

What is the InChIKey of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is UAFBNXYIUVXCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O/c1-19-20(5-6-21-16-37-28(34)27-25(21)4-3-9-35-27)14-23(17-36-19)29(41)38-24-8-7-22(26(15-24)30(31,32)33)18-40-12-10-39(2)11-13-40/h3-4,7-9,14-17H,10-13,18H2,1-2H3,(H2,34,37)(H,38,41).

What are the key properties of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 134276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).