3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C29H30F3N7O4S — CID 146372684

About 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146372684) has the molecular formula C29H30F3N7O4S and a molecular weight of 629.67 g/mol. Its IUPAC name is 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146372684
• Molecular Formula: C29H30F3N7O4S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.20
• IUPAC Name: 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
• InChI: InChI=1S/C29H30F3N7O4S/c1-17-8-9-22(21(14-25(40)41)20-10-13-39-26(18(20)2)35-36-28(39)29(30,31)32)34-23(17)16-37-15-19-6-3-4-12-38(19)27-24(44(37,42)43)7-5-11-33-27/h5,7-11,13,19,21H,3-4,6,12,14-16H2,1-2H3,(H,40,41)/t19-,21?/m0/s1
• InChIKey: LSGWETYUSBMKDT-ZQRQZVKFSA-N
• XLogP: 4.32
• TPSA: 133.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146372684) is 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

What is the SMILES notation for 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O.

What is the InChIKey of 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is LSGWETYUSBMKDT-ZQRQZVKFSA-N. The full InChI is InChI=1S/C29H30F3N7O4S/c1-17-8-9-22(21(14-25(40)41)20-10-13-39-26(18(20)2)35-36-28(39)29(30,31)32)34-23(17)16-37-15-19-6-3-4-12-38(19)27-24(44(37,42)43)7-5-11-33-27/h5,7-11,13,19,21H,3-4,6,12,14-16H2,1-2H3,(H,40,41)/t19-,21?/m0/s1.

What are the key properties of 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 629.67 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146372684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).