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

C34H28F5N3O5 — CID 146553133

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

2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146553133) has the molecular formula C34H28F5N3O5 and a molecular weight of 653.60 g/mol. Its IUPAC name is 2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-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-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 146553133
• Molecular Formula: C34H28F5N3O5
• Molecular Weight: 653.60 g/mol
• Exact Mass: 653.19
• IUPAC Name: 2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: COc1ccc2nc(C(F)F)cc(C(=O)N(Cc3ccc(-c4cccc(C(C)(C)C(=O)O)c4)cc3)Cc3ccc(C(F)(F)F)o3)c2n1
• InChI: InChI=1S/C34H28F5N3O5/c1-33(2,32(44)45)22-6-4-5-21(15-22)20-9-7-19(8-10-20)17-42(18-23-11-13-27(47-23)34(37,38)39)31(43)24-16-26(30(35)36)40-25-12-14-28(46-3)41-29(24)25/h4-16,30H,17-18H2,1-3H3,(H,44,45)
• InChIKey: YPCNTBNEHPFKQA-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.60
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-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-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146553133) is 2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-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-(difluoromethyl)-6-methoxy-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-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is COc1ccc2nc(C(F)F)cc(C(=O)N(Cc3ccc(-c4cccc(C(C)(C)C(=O)O)c4)cc3)Cc3ccc(C(F)(F)F)o3)c2n1.

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

The InChIKey is YPCNTBNEHPFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F5N3O5/c1-33(2,32(44)45)22-6-4-5-21(15-22)20-9-7-19(8-10-20)17-42(18-23-11-13-27(47-23)34(37,38)39)31(43)24-16-26(30(35)36)40-25-12-14-28(46-3)41-29(24)25/h4-16,30H,17-18H2,1-3H3,(H,44,45).

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

2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 653.60 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[[2-(difluoromethyl)-6-methoxy-1,5-naphthyridine-4-carbonyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146553133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).