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

C34H29F4N3O4 — CID 137433330

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

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433330) has the molecular formula C34H29F4N3O4 and a molecular weight of 619.62 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]-3-fluorophenyl]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]-3-fluorophenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 137433330
• Molecular Formula: C34H29F4N3O4
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.21
• IUPAC Name: 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1nc2cccnc2c(C(=O)N(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2F)c1C
• InChI: InChI=1S/C34H29F4N3O4/c1-19-20(2)40-27-9-6-14-39-30(27)29(19)31(42)41(18-25-12-13-28(45-25)34(36,37)38)17-23-11-10-22(16-26(23)35)21-7-5-8-24(15-21)33(3,4)32(43)44/h5-16H,17-18H2,1-4H3,(H,43,44)
• InChIKey: ZFTLNRVHWWPWFD-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	7.87
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]-3-fluorophenyl]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]-3-fluorophenyl]phenyl]-2-methylpropanoic acid (CID 137433330) is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]phenyl]-2-methylpropanoic acid is Cc1nc2cccnc2c(C(=O)N(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2F)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]-3-fluorophenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is ZFTLNRVHWWPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N3O4/c1-19-20(2)40-27-9-6-14-39-30(27)29(19)31(42)41(18-25-12-13-28(45-25)34(36,37)38)17-23-11-10-22(16-26(23)35)21-7-5-8-24(15-21)33(3,4)32(43)44/h5-16H,17-18H2,1-4H3,(H,43,44).

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]-3-fluorophenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 619.62 g/mol, XLogP of 7.87, 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]-3-fluorophenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).