(3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H32F3N7O4S — CID 146399290

About (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399290) has the molecular formula C30H32F3N7O4S and a molecular weight of 643.69 g/mol. Its IUPAC name is (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399290
• Molecular Formula: C30H32F3N7O4S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.22
• IUPAC Name: (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1C[C@H]2CN(C)CCN2c2ncccc2S1(=O)=O
• InChI: InChI=1S/C30H32F3N7O4S/c1-18-6-7-20(24(14-26(41)42)23-8-10-40-27(19(23)2)35-36-29(40)30(31,32)33)13-21(18)15-38-17-22-16-37(3)11-12-39(22)28-25(45(38,43)44)5-4-9-34-28/h4-10,13,22,24H,11-12,14-17H2,1-3H3,(H,41,42)/t22-,24-/m1/s1
• InChIKey: PWKJRVHFVZDUJL-ISKFKSNPSA-N
• XLogP: 3.69
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399290) is (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1C[C@H]2CN(C)CCN2c2ncccc2S1(=O)=O.

What is the InChIKey of (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is PWKJRVHFVZDUJL-ISKFKSNPSA-N. The full InChI is InChI=1S/C30H32F3N7O4S/c1-18-6-7-20(24(14-26(41)42)23-8-10-40-27(19(23)2)35-36-29(40)30(31,32)33)13-21(18)15-38-17-22-16-37(3)11-12-39(22)28-25(45(38,43)44)5-4-9-34-28/h4-10,13,22,24H,11-12,14-17H2,1-3H3,(H,41,42)/t22-,24-/m1/s1.

What are the key properties of (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

(3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 643.69 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-methyl-3-[[(11R)-13-methyl-8,8-dioxo-8λ6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).