2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C35H32F3N3O4 — CID 146553927

About 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553927) has the molecular formula C35H32F3N3O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 146553927
• Molecular Formula: C35H32F3N3O4
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.23
• IUPAC Name: 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: CCc1nc2ccncc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
• InChI: InChI=1S/C35H32F3N3O4/c1-5-28-21(2)31(27-18-39-16-15-29(27)40-28)32(42)41(20-26-13-14-30(45-26)35(36,37)38)19-22-9-11-23(12-10-22)24-7-6-8-25(17-24)34(3,4)33(43)44/h6-18H,5,19-20H2,1-4H3,(H,43,44)
• InChIKey: SYRXMKSGMIOSNX-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553927) is 2-[3-[4-[[(2-ethyl-3-methyl-1,6-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-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is CCc1nc2ccncc2c(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-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is SYRXMKSGMIOSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O4/c1-5-28-21(2)31(27-18-39-16-15-29(27)40-28)32(42)41(20-26-13-14-30(45-26)35(36,37)38)19-22-9-11-23(12-10-22)24-7-6-8-25(17-24)34(3,4)33(43)44/h6-18H,5,19-20H2,1-4H3,(H,43,44).

What are the key properties of 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?

2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 615.65 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2-ethyl-3-methyl-1,6-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).