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

C32H35F3N6O4S — CID 156600975

IUPAC(3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
SMILESCc1ccc([C@@H](c2cc(C)n3c(C(F)(F)F)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H35F3N6O4S/c1-18-10-11-22(27(21(4)30(42)43)25-14-19(2)41-28(20(25)3)37-38-31(41)32(33,34)35)15-23(18)16-39-17-24-8-5-6-13-40(24)29-26(46(39,44)45)9-7-12-36-29/h7,9-12,14-15,21,24,27H,5-6,8,13,16-17H2,1-4H3,(H,42,43)/t21?,24-,27-/m0/s1
InChIKeyCLACNCQVNJFBAG-DHERDKLVSA-N
MW656.73 g/mol
LogP5.48
Rot. Bonds6

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

(3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid (PubChem CID 156600975) has the molecular formula C32H35F3N6O4S and a molecular weight of 656.73 g/mol. Its IUPAC name is (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
PubChem CID156600975
Molecular FormulaC32H35F3N6O4S
Molecular Weight656.73 g/mol
Exact Mass656.24
IUPAC Name(3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
SMILESCc1ccc([C@@H](c2cc(C)n3c(C(F)(F)F)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C32H35F3N6O4S/c1-18-10-11-22(27(21(4)30(42)43)25-14-19(2)41-28(20(25)3)37-38-31(41)32(33,34)35)15-23(18)16-39-17-24-8-5-6-13-40(24)29-26(46(39,44)45)9-7-12-36-29/h7,9-12,14-15,21,24,27H,5-6,8,13,16-17H2,1-4H3,(H,42,43)/t21?,24-,27-/m0/s1
InChIKeyCLACNCQVNJFBAG-DHERDKLVSA-N
XLogP5.48
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
The IUPAC name of (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid (CID 156600975) is (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
The canonical SMILES for (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid is Cc1ccc([C@@H](c2cc(C)n3c(C(F)(F)F)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
The InChIKey is CLACNCQVNJFBAG-DHERDKLVSA-N. The full InChI is InChI=1S/C32H35F3N6O4S/c1-18-10-11-22(27(21(4)30(42)43)25-14-19(2)41-28(20(25)3)37-38-31(41)32(33,34)35)15-23(18)16-39-17-24-8-5-6-13-40(24)29-26(46(39,44)45)9-7-12-36-29/h7,9-12,14-15,21,24,27H,5-6,8,13,16-17H2,1-4H3,(H,42,43)/t21?,24-,27-/m0/s1.
What are the key properties of (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid?
(3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid has a molecular weight of 656.73 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 156600975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).