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

C34H28ClF4N3O4 — CID 146553372

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

2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid (PubChem CID 146553372) has the molecular formula C34H28ClF4N3O4 and a molecular weight of 654.06 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid
• PubChem CID: 146553372
• Molecular Formula: C34H28ClF4N3O4
• Molecular Weight: 654.06 g/mol
• Exact Mass: 653.17
• IUPAC Name: 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid
• SMILES: CCc1cc(C(=O)N(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cc(F)cc(C(C)(C)C(=O)O)c3)cc2Cl)c2ncccc2n1
• InChI: InChI=1S/C34H28ClF4N3O4/c1-4-24-16-26(30-28(41-24)6-5-11-40-30)31(43)42(18-25-9-10-29(46-25)34(37,38)39)17-20-8-7-19(14-27(20)35)21-12-22(15-23(36)13-21)33(2,3)32(44)45/h5-16H,4,17-18H2,1-3H3,(H,44,45)
• InChIKey: UOYDFZQLOFZZIF-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.06
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid (CID 146553372) is 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid is CCc1cc(C(=O)N(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cc(F)cc(C(C)(C)C(=O)O)c3)cc2Cl)c2ncccc2n1.

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

The InChIKey is UOYDFZQLOFZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF4N3O4/c1-4-24-16-26(30-28(41-24)6-5-11-40-30)31(43)42(18-25-9-10-29(46-25)34(37,38)39)17-20-8-7-19(14-27(20)35)21-12-22(15-23(36)13-21)33(2,3)32(44)45/h5-16H,4,17-18H2,1-3H3,(H,44,45).

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

2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 654.06 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-4-[[(2-ethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]-5-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).