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

C34H30F3N3O4 — CID 137433342

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

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433342) has the molecular formula C34H30F3N3O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[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-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 137433342
• Molecular Formula: C34H30F3N3O4
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.22
• IUPAC Name: 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1nc2cccnc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
• InChI: InChI=1S/C34H30F3N3O4/c1-20-21(2)39-27-9-6-16-38-30(27)29(20)31(41)40(19-26-14-15-28(44-26)34(35,36)37)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)33(3,4)32(42)43/h5-17H,18-19H2,1-4H3,(H,42,43)
• InChIKey: RSTGLWKJMATUQP-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 96.53 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	601.63
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[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-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433342) is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[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-carbonyl)-[[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-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1nc2cccnc2c(C(=O)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-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is RSTGLWKJMATUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O4/c1-20-21(2)39-27-9-6-16-38-30(27)29(20)31(41)40(19-26-14-15-28(44-26)34(35,36)37)18-22-10-12-23(13-11-22)24-7-5-8-25(17-24)33(3,4)32(42)43/h5-17H,18-19H2,1-4H3,(H,42,43).

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

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 601.63 g/mol, XLogP of 7.73, 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-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).