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

C31H33F3N6O4S — CID 146399632

IUPAC3-[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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C31H33F3N6O4S/c1-18-9-10-21(26(20(3)29(41)42)24-11-14-40-27(19(24)2)36-37-30(40)31(32,33)34)15-22(18)16-38-17-23-7-4-5-13-39(23)28-25(45(38,43)44)8-6-12-35-28/h6,8-12,14-15,20,23,26H,4-5,7,13,16-17H2,1-3H3,(H,41,42)/t20?,23-,26?/m0/s1
InChIKeyNIRMCTKEBNQLEY-BAOIDCNMSA-N
MW642.70 g/mol
LogP5.18
Rot. Bonds6

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

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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399632) has the molecular formula C31H33F3N6O4S and a molecular weight of 642.70 g/mol. Its IUPAC name is 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399632
Molecular FormulaC31H33F3N6O4S
Molecular Weight642.70 g/mol
Exact Mass642.22
IUPAC Name3-[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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O
InChIInChI=1S/C31H33F3N6O4S/c1-18-9-10-21(26(20(3)29(41)42)24-11-14-40-27(19(24)2)36-37-30(40)31(32,33)34)15-22(18)16-38-17-23-7-4-5-13-39(23)28-25(45(38,43)44)8-6-12-35-28/h6,8-12,14-15,20,23,26H,4-5,7,13,16-17H2,1-3H3,(H,41,42)/t20?,23-,26?/m0/s1
InChIKeyNIRMCTKEBNQLEY-BAOIDCNMSA-N
XLogP5.18
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399632) is 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O.
What is the InChIKey of 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is NIRMCTKEBNQLEY-BAOIDCNMSA-N. The full InChI is InChI=1S/C31H33F3N6O4S/c1-18-9-10-21(26(20(3)29(41)42)24-11-14-40-27(19(24)2)36-37-30(40)31(32,33)34)15-22(18)16-38-17-23-7-4-5-13-39(23)28-25(45(38,43)44)8-6-12-35-28/h6,8-12,14-15,20,23,26H,4-5,7,13,16-17H2,1-3H3,(H,41,42)/t20?,23-,26?/m0/s1.
What are the key properties of 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 642.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).