3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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

C29H31ClF3N7O4S — CID 146372142

About 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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-[(5-chloro-8,8-dihydroxy-8λ4-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 146372142) has the molecular formula C29H31ClF3N7O4S and a molecular weight of 666.13 g/mol. Its IUPAC name is 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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-[(5-chloro-8,8-dihydroxy-8λ4-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: 146372142
• Molecular Formula: C29H31ClF3N7O4S
• Molecular Weight: 666.13 g/mol
• Exact Mass: 665.18
• IUPAC Name: 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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)nc1CN1CC2CCCCN2c2ncc(Cl)cc2S1(O)O
• InChI: InChI=1S/C29H31ClF3N7O4S/c1-16-6-7-22(21(12-25(41)42)20-8-10-40-26(17(20)2)36-37-28(40)29(31,32)33)35-23(16)15-38-14-19-5-3-4-9-39(19)27-24(45(38,43)44)11-18(30)13-34-27/h6-8,10-11,13,19,21,43-44H,3-5,9,12,14-15H2,1-2H3,(H,41,42)
• InChIKey: IWGXGEVIAKJYPW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 140.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.13
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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-[(5-chloro-8,8-dihydroxy-8λ4-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 146372142) is 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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-[(5-chloro-8,8-dihydroxy-8λ4-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-[(5-chloro-8,8-dihydroxy-8λ4-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)nc1CN1CC2CCCCN2c2ncc(Cl)cc2S1(O)O.

What is the InChIKey of 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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 IWGXGEVIAKJYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O4S/c1-16-6-7-22(21(12-25(41)42)20-8-10-40-26(17(20)2)36-37-28(40)29(31,32)33)35-23(16)15-38-14-19-5-3-4-9-39(19)27-24(45(38,43)44)11-18(30)13-34-27/h6-8,10-11,13,19,21,43-44H,3-5,9,12,14-15H2,1-2H3,(H,41,42).

What are the key properties of 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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-[(5-chloro-8,8-dihydroxy-8λ4-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 666.13 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5-chloro-8,8-dihydroxy-8λ4-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 146372142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).