(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid

C32H35F3N6O4S — CID 146399703

IUPAC(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid
SMILESCCc1c([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@H]4CCCCN4c4ncc(C)cc4S3(=O)=O)c2)ccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C32H35F3N6O4S/c1-4-24-25(10-12-41-29(24)37-38-31(41)32(33,34)35)26(15-28(42)43)21-9-8-20(3)22(14-21)17-39-18-23-7-5-6-11-40(23)30-27(46(39,44)45)13-19(2)16-36-30/h8-10,12-14,16,23,26H,4-7,11,15,17-18H2,1-3H3,(H,42,43)/t23-,26+/m1/s1
InChIKeyVIQCQHRJLLMSMR-BVAGGSTKSA-N
MW656.73 g/mol
LogP5.49
Rot. Bonds7

About (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid

(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid (PubChem CID 146399703) has the molecular formula C32H35F3N6O4S and a molecular weight of 656.73 g/mol. Its IUPAC name is (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid
PubChem CID146399703
Molecular FormulaC32H35F3N6O4S
Molecular Weight656.73 g/mol
Exact Mass656.24
IUPAC Name(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid
SMILESCCc1c([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@H]4CCCCN4c4ncc(C)cc4S3(=O)=O)c2)ccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C32H35F3N6O4S/c1-4-24-25(10-12-41-29(24)37-38-31(41)32(33,34)35)26(15-28(42)43)21-9-8-20(3)22(14-21)17-39-18-23-7-5-6-11-40(23)30-27(46(39,44)45)13-19(2)16-36-30/h8-10,12-14,16,23,26H,4-7,11,15,17-18H2,1-3H3,(H,42,43)/t23-,26+/m1/s1
InChIKeyVIQCQHRJLLMSMR-BVAGGSTKSA-N
XLogP5.49
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid (CID 146399703) is (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid is CCc1c([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@H]4CCCCN4c4ncc(C)cc4S3(=O)=O)c2)ccn2c(C(F)(F)F)nnc12.
What is the InChIKey of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid?
The InChIKey is VIQCQHRJLLMSMR-BVAGGSTKSA-N. The full InChI is InChI=1S/C32H35F3N6O4S/c1-4-24-25(10-12-41-29(24)37-38-31(41)32(33,34)35)26(15-28(42)43)21-9-8-20(3)22(14-21)17-39-18-23-7-5-6-11-40(23)30-27(46(39,44)45)13-19(2)16-36-30/h8-10,12-14,16,23,26H,4-7,11,15,17-18H2,1-3H3,(H,42,43)/t23-,26+/m1/s1.
What are the key properties of (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid?
(3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid has a molecular weight of 656.73 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-ethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(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]phenyl]propanoic acid is sourced from PubChem (CID 146399703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).