2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C34H30F3N3O3S — CID 137433412

About 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433412) has the molecular formula C34H30F3N3O3S and a molecular weight of 617.69 g/mol. Its IUPAC name is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 137433412
• Molecular Formula: C34H30F3N3O3S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.20
• IUPAC Name: 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1nc2cccnc2c(C(=S)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
• InChI: InChI=1S/C34H30F3N3O3S/c1-20-21(2)39-27-9-6-16-38-30(27)29(20)31(44)40(19-26-14-15-28(43-26)34(35,36)37)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)33(3,4)32(41)42/h5-17H,18-19H2,1-4H3,(H,41,42)
• InChIKey: RLTQDYNNIJFPQO-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433412) is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1nc2cccnc2c(C(=S)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C.

What is the InChIKey of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is RLTQDYNNIJFPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O3S/c1-20-21(2)39-27-9-6-16-38-30(27)29(20)31(44)40(19-26-14-15-28(43-26)34(35,36)37)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)33(3,4)32(41)42/h5-17H,18-19H2,1-4H3,(H,41,42).

What are the key properties of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 617.69 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbothioyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).