N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide

C29H28F3N7O2 — CID 171920732

About N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide

N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 171920732) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
• PubChem CID: 171920732
• Molecular Formula: C29H28F3N7O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
• InChI: InChI=1S/C29H28F3N7O2/c1-33-27(40)21-17-24(37-23-4-3-11-34-26(21)23)18-5-7-19(8-6-18)35-28(41)36-20-9-10-25(22(16-20)29(30,31)32)39-14-12-38(2)13-15-39/h3-11,16-17H,12-15H2,1-2H3,(H,33,40)(H2,35,36,41)
• InChIKey: ZUBOCRXKKDKIIK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?

The IUPAC name of N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide (CID 171920732) is N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide.

What is the SMILES notation for N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?

The canonical SMILES for N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide is CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12.

What is the InChIKey of N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?

The InChIKey is ZUBOCRXKKDKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-33-27(40)21-17-24(37-23-4-3-11-34-26(21)23)18-5-7-19(8-6-18)35-28(41)36-20-9-10-25(22(16-20)29(30,31)32)39-14-12-38(2)13-15-39/h3-11,16-17H,12-15H2,1-2H3,(H,33,40)(H2,35,36,41).

What are the key properties of N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide?

N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 171920732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).