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

C30H31F3N6O4S — CID 146399709

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

(3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399709) has the molecular formula C30H31F3N6O4S and a molecular weight of 628.68 g/mol. Its IUPAC name is (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399709
• Molecular Formula: C30H31F3N6O4S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.21
• IUPAC Name: (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-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]2CCCCN2c2ncccc2S1(=O)=O
• InChI: InChI=1S/C30H31F3N6O4S/c1-18-8-9-20(24(15-26(40)41)23-10-13-39-27(19(23)2)35-36-29(39)30(31,32)33)14-21(18)16-37-17-22-6-3-4-12-38(22)28-25(44(37,42)43)7-5-11-34-28/h5,7-11,13-14,22,24H,3-4,6,12,15-17H2,1-2H3,(H,40,41)/t22-,24+/m1/s1
• InChIKey: XIFYTQWUZPYVBD-VWNXMTODSA-N
• XLogP: 4.93
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399709) is (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

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

The canonical SMILES for (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-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]2CCCCN2c2ncccc2S1(=O)=O.

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

The InChIKey is XIFYTQWUZPYVBD-VWNXMTODSA-N. The full InChI is InChI=1S/C30H31F3N6O4S/c1-18-8-9-20(24(15-26(40)41)23-10-13-39-27(19(23)2)35-36-29(39)30(31,32)33)14-21(18)16-37-17-22-6-3-4-12-38(22)28-25(44(37,42)43)7-5-11-34-28/h5,7-11,13-14,22,24H,3-4,6,12,15-17H2,1-2H3,(H,40,41)/t22-,24+/m1/s1.

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

(3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 628.68 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).