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

C35H29F3N4O4 — CID 146553115

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

2-[3-[3-cyano-4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553115) has the molecular formula C35H29F3N4O4 and a molecular weight of 626.64 g/mol. Its IUPAC name is 2-[3-[3-cyano-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-[3-cyano-4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 146553115
• Molecular Formula: C35H29F3N4O4
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.21
• IUPAC Name: 2-[3-[3-cyano-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(C(F)(F)F)o2)Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2C#N)c1C
• InChI: InChI=1S/C35H29F3N4O4/c1-20-21(2)41-28-9-6-14-40-31(28)30(20)32(43)42(19-27-12-13-29(46-27)35(36,37)38)18-24-11-10-23(15-25(24)17-39)22-7-5-8-26(16-22)34(3,4)33(44)45/h5-16H,18-19H2,1-4H3,(H,44,45)
• InChIKey: HXRJJJGINKAGFZ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 120.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-cyano-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-[3-cyano-4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553115) is 2-[3-[3-cyano-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-[3-cyano-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-[3-cyano-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(C(F)(F)F)o2)Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2C#N)c1C.

What is the InChIKey of 2-[3-[3-cyano-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 HXRJJJGINKAGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O4/c1-20-21(2)41-28-9-6-14-40-31(28)30(20)32(43)42(19-27-12-13-29(46-27)35(36,37)38)18-24-11-10-23(15-25(24)17-39)22-7-5-8-26(16-22)34(3,4)33(44)45/h5-16H,18-19H2,1-4H3,(H,44,45).

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

2-[3-[3-cyano-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 626.64 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-cyano-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 146553115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).