(3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C33H34F3N7O4S — CID 146399790

IUPAC(3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1C[C@H]2CCCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C33H34F3N7O4S/c1-19-8-9-22(27(32(3,4)31(44)45)25-10-12-43-28(20(25)2)39-40-30(43)33(34,35)36)14-23(19)17-41-18-24-7-5-6-11-42(24)29-26(48(41,46)47)13-21(15-37)16-38-29/h8-10,12-14,16,24,27H,5-7,11,17-18H2,1-4H3,(H,44,45)/t24-,27-/m1/s1
InChIKeyADFGTGZXVNHSHG-SHQCIBLASA-N
MW681.74 g/mol
LogP5.44
Rot. Bonds6

About (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399790) has the molecular formula C33H34F3N7O4S and a molecular weight of 681.74 g/mol. Its IUPAC name is (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399790
Molecular FormulaC33H34F3N7O4S
Molecular Weight681.74 g/mol
Exact Mass681.23
IUPAC Name(3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1C[C@H]2CCCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C33H34F3N7O4S/c1-19-8-9-22(27(32(3,4)31(44)45)25-10-12-43-28(20(25)2)39-40-30(43)33(34,35)36)14-23(19)17-41-18-24-7-5-6-11-42(24)29-26(48(41,46)47)13-21(15-37)16-38-29/h8-10,12-14,16,24,27H,5-7,11,17-18H2,1-4H3,(H,44,45)/t24-,27-/m1/s1
InChIKeyADFGTGZXVNHSHG-SHQCIBLASA-N
XLogP5.44
TPSA144.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-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 (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399790) is (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1C[C@H]2CCCCN2c2ncc(C#N)cc2S1(=O)=O.
What is the InChIKey of (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is ADFGTGZXVNHSHG-SHQCIBLASA-N. The full InChI is InChI=1S/C33H34F3N7O4S/c1-19-8-9-22(27(32(3,4)31(44)45)25-10-12-43-28(20(25)2)39-40-30(43)33(34,35)36)14-23(19)17-41-18-24-7-5-6-11-42(24)29-26(48(41,46)47)13-21(15-37)16-38-29/h8-10,12-14,16,24,27H,5-7,11,17-18H2,1-4H3,(H,44,45)/t24-,27-/m1/s1.
What are the key properties of (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 681.74 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(11R)-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]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).