3-[6-[(5-cyano-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

C30H29F3N8O4S — CID 146372231

IUPAC3-[6-[(5-cyano-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
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2CCCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C30H29F3N8O4S/c1-17-6-7-23(22(12-26(42)43)21-8-10-41-27(18(21)2)37-38-29(41)30(31,32)33)36-24(17)16-39-15-20-5-3-4-9-40(20)28-25(46(39,44)45)11-19(13-34)14-35-28/h6-8,10-11,14,20,22H,3-5,9,12,15-16H2,1-2H3,(H,42,43)
InChIKeyGKECVEAYMIUATM-UHFFFAOYSA-N
MW654.68 g/mol
LogP4.20
Rot. Bonds6

About 3-[6-[(5-cyano-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-[(5-cyano-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 146372231) has the molecular formula C30H29F3N8O4S and a molecular weight of 654.68 g/mol. Its IUPAC name is 3-[6-[(5-cyano-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 Name3-[6-[(5-cyano-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 CID146372231
Molecular FormulaC30H29F3N8O4S
Molecular Weight654.68 g/mol
Exact Mass654.20
IUPAC Name3-[6-[(5-cyano-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
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2CCCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C30H29F3N8O4S/c1-17-6-7-23(22(12-26(42)43)21-8-10-41-27(18(21)2)37-38-29(41)30(31,32)33)36-24(17)16-39-15-20-5-3-4-9-40(20)28-25(46(39,44)45)11-19(13-34)14-35-28/h6-8,10-11,14,20,22H,3-5,9,12,15-16H2,1-2H3,(H,42,43)
InChIKeyGKECVEAYMIUATM-UHFFFAOYSA-N
XLogP4.20
TPSA157.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[(5-cyano-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10947252, Example 490
CID 146372084
US10947252, Example 499
CID 146372123
US10947252, Example 518
CID 146372145
US10947252, Example 28
CID 146372192
US10947252, Example 449
CID 146372202
US10947252, Example 264
CID 146372283
US10947252, Example 253
CID 146372409
US10947252, Example 452
CID 146372444
US10947252, Example 487
CID 146372452
US10947252, Example 446
CID 146372455
US10947252, Example 542
CID 146372570
US10947252, Example 475
CID 146372637

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-cyano-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-[(5-cyano-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 146372231) is 3-[6-[(5-cyano-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-[(5-cyano-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-[(5-cyano-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)nc1CN1CC2CCCCN2c2ncc(C#N)cc2S1(=O)=O.
What is the InChIKey of 3-[6-[(5-cyano-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 GKECVEAYMIUATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O4S/c1-17-6-7-23(22(12-26(42)43)21-8-10-41-27(18(21)2)37-38-29(41)30(31,32)33)36-24(17)16-39-15-20-5-3-4-9-40(20)28-25(46(39,44)45)11-19(13-34)14-35-28/h6-8,10-11,14,20,22H,3-5,9,12,15-16H2,1-2H3,(H,42,43).
What are the key properties of 3-[6-[(5-cyano-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-[(5-cyano-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 654.68 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(5-cyano-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 146372231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).