3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H32F3N7O4S — CID 146372084

About 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146372084) has the molecular formula C30H32F3N7O4S and a molecular weight of 643.69 g/mol. Its IUPAC name is 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146372084
• Molecular Formula: C30H32F3N7O4S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.22
• IUPAC Name: 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1cnc2c(c1)S(=O)(=O)N(Cc1nc(C(CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc1C)C[C@H]1CCCCN21
• InChI: InChI=1S/C30H32F3N7O4S/c1-17-12-25-28(34-14-17)39-10-5-4-6-20(39)15-38(45(25,43)44)16-24-18(2)7-8-23(35-24)22(13-26(41)42)21-9-11-40-27(19(21)3)36-37-29(40)30(31,32)33/h7-9,11-12,14,20,22H,4-6,10,13,15-16H2,1-3H3,(H,41,42)/t20-,22?/m1/s1
• InChIKey: ZCETZECTYHBKKV-PSDZMVHGSA-N
• XLogP: 4.63
• TPSA: 133.89 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	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146372084) is 3-[5-methyl-6-[[(11R)-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]-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-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1nc(C(CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc1C)C[C@H]1CCCCN21.

What is the InChIKey of 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is ZCETZECTYHBKKV-PSDZMVHGSA-N. The full InChI is InChI=1S/C30H32F3N7O4S/c1-17-12-25-28(34-14-17)39-10-5-4-6-20(39)15-38(45(25,43)44)16-24-18(2)7-8-23(35-24)22(13-26(41)42)21-9-11-40-27(19(21)3)36-37-29(40)30(31,32)33/h7-9,11-12,14,20,22H,4-6,10,13,15-16H2,1-3H3,(H,41,42)/t20-,22?/m1/s1.

What are the key properties of 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-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 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-6-[[(11R)-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]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146372084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).