(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

C33H37F3N6O4S — CID 146413587

About (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (PubChem CID 146413587) has the molecular formula C33H37F3N6O4S and a molecular weight of 670.76 g/mol. Its IUPAC name is (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
• PubChem CID: 146413587
• Molecular Formula: C33H37F3N6O4S
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.25
• IUPAC Name: (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
• SMILES: CCc1c([C@H](c2ccc(C)c(CN3C[C@@H]4CCCCN4c4ncc(C)cc4S3(=O)=O)c2)C(C)C(=O)O)ccn2c(C(F)(F)F)nnc12
• InChI: InChI=1S/C33H37F3N6O4S/c1-5-25-26(11-13-42-29(25)38-39-32(42)33(34,35)36)28(21(4)31(43)44)22-10-9-20(3)23(15-22)17-40-18-24-8-6-7-12-41(24)30-27(47(40,45)46)14-19(2)16-37-30/h9-11,13-16,21,24,28H,5-8,12,17-18H2,1-4H3,(H,43,44)/t21?,24-,28-/m0/s1
• InChIKey: LCTOOWRZOHEVRF-SNHFLWDVSA-N
• XLogP: 5.74
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (CID 146413587) is (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is CCc1c([C@H](c2ccc(C)c(CN3C[C@@H]4CCCCN4c4ncc(C)cc4S3(=O)=O)c2)C(C)C(=O)O)ccn2c(C(F)(F)F)nnc12.

What is the InChIKey of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

The InChIKey is LCTOOWRZOHEVRF-SNHFLWDVSA-N. The full InChI is InChI=1S/C33H37F3N6O4S/c1-5-25-26(11-13-42-29(25)38-39-32(42)33(34,35)36)28(21(4)31(43)44)22-10-9-20(3)23(15-22)17-40-18-24-8-6-7-12-41(24)30-27(47(40,45)46)14-19(2)16-37-30/h9-11,13-16,21,24,28H,5-8,12,17-18H2,1-4H3,(H,43,44)/t21?,24-,28-/m0/s1.

What are the key properties of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid has a molecular weight of 670.76 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-methyl-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 146413587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).