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

C33H29F3N4O3S — CID 137433346

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

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433346) has the molecular formula C33H29F3N4O3S and a molecular weight of 618.68 g/mol. Its IUPAC name is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 137433346
• Molecular Formula: C33H29F3N4O3S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.19
• IUPAC Name: 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
• SMILES: Cc1nc2cccnc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2nc(C(F)(F)F)cs2)c1C
• InChI: InChI=1S/C33H29F3N4O3S/c1-19-20(2)38-25-9-6-14-37-29(25)28(19)30(41)40(17-27-39-26(18-44-27)33(34,35)36)16-21-10-12-22(13-11-21)23-7-5-8-24(15-23)32(3,4)31(42)43/h5-15,18H,16-17H2,1-4H3,(H,42,43)
• InChIKey: WLCQUVWADBVYPZ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433346) is 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1nc2cccnc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2nc(C(F)(F)F)cs2)c1C.

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

The InChIKey is WLCQUVWADBVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3S/c1-19-20(2)38-25-9-6-14-37-29(25)28(19)30(41)40(17-27-39-26(18-44-27)33(34,35)36)16-21-10-12-22(13-11-21)23-7-5-8-24(15-23)32(3,4)31(42)43/h5-15,18H,16-17H2,1-4H3,(H,42,43).

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

2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 618.68 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).