2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide

C31H26F3N3O2S — CID 155005466

About 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide

2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 155005466) has the molecular formula C31H26F3N3O2S and a molecular weight of 561.63 g/mol. Its IUPAC name is 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
• PubChem CID: 155005466
• Molecular Formula: C31H26F3N3O2S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
• SMILES: CSc1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c(C)c(C)nc4cccnc34)cc2)c1
• InChI: InChI=1S/C31H26F3N3O2S/c1-19-20(2)36-26-8-5-15-35-29(26)28(19)30(38)37(18-24-13-14-27(39-24)31(32,33)34)17-21-9-11-22(12-10-21)23-6-4-7-25(16-23)40-3/h4-16H,17-18H2,1-3H3
• InChIKey: FRXDWBRUVYBWQU-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide (CID 155005466) is 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide.

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

The canonical SMILES for 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide is CSc1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)C(=O)c3c(C)c(C)nc4cccnc34)cc2)c1.

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

The InChIKey is FRXDWBRUVYBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O2S/c1-19-20(2)36-26-8-5-15-35-29(26)28(19)30(38)37(18-24-13-14-27(39-24)31(32,33)34)17-21-9-11-22(12-10-21)23-6-4-7-25(16-23)40-3/h4-16H,17-18H2,1-3H3.

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

2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 155005466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).