2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid

C26H22F2N6O4S — CID 67556378

About 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid

2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid (PubChem CID 67556378) has the molecular formula C26H22F2N6O4S and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid
• PubChem CID: 67556378
• Molecular Formula: C26H22F2N6O4S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid
• SMILES: Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)N(CC(=O)O)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C26H22F2N6O4S/c1-15-23(39-24(32-15)18-5-3-17(10-29)4-6-18)25(37)34(11-22(35)36)16(2)26(38,12-33-14-30-13-31-33)20-8-7-19(27)9-21(20)28/h3-9,13-14,16,38H,11-12H2,1-2H3,(H,35,36)
• InChIKey: SJPVQFRNPPSRLC-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 145.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid (CID 67556378) is 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid is Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)N(CC(=O)O)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid?

The InChIKey is SJPVQFRNPPSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4S/c1-15-23(39-24(32-15)18-5-3-17(10-29)4-6-18)25(37)34(11-22(35)36)16(2)26(38,12-33-14-30-13-31-33)20-8-7-19(27)9-21(20)28/h3-9,13-14,16,38H,11-12H2,1-2H3,(H,35,36).

What are the key properties of 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid?

2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid has a molecular weight of 552.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-cyanophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]acetic acid is sourced from PubChem (CID 67556378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).