(3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H31F3N6O4S — CID 146399652

About (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399652) has the molecular formula C30H31F3N6O4S and a molecular weight of 628.68 g/mol. Its IUPAC name is (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399652
• Molecular Formula: C30H31F3N6O4S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.21
• IUPAC Name: (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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@]2(C)CCCN2c2ncccc2S1(=O)=O
• InChI: InChI=1S/C30H31F3N6O4S/c1-18-7-8-20(23(15-25(40)41)22-9-13-38-26(19(22)2)35-36-28(38)30(31,32)33)14-21(18)16-37-17-29(3)10-5-12-39(29)27-24(44(37,42)43)6-4-11-34-27/h4,6-9,11,13-14,23H,5,10,12,15-17H2,1-3H3,(H,40,41)/t23-,29-/m0/s1
• InChIKey: YVBCCFSLIOSLLK-IADCTJSHSA-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-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399652) is (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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 (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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@]2(C)CCCN2c2ncccc2S1(=O)=O.

What is the InChIKey of (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is YVBCCFSLIOSLLK-IADCTJSHSA-N. The full InChI is InChI=1S/C30H31F3N6O4S/c1-18-7-8-20(23(15-25(40)41)22-9-13-38-26(19(22)2)35-36-28(38)30(31,32)33)14-21(18)16-37-17-29(3)10-5-12-39(29)27-24(44(37,42)43)6-4-11-34-27/h4,6-9,11,13-14,23H,5,10,12,15-17H2,1-3H3,(H,40,41)/t23-,29-/m0/s1.

What are the key properties of (3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

(3S)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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 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-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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 146399652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).