(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H31F3N6O3S — CID 146413173

IUPAC(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2CCCCN2c2ncccc2S1=O
InChIInChI=1S/C30H31F3N6O3S/c1-18-8-9-20(24(15-26(40)41)23-10-13-39-27(19(23)2)35-36-29(39)30(31,32)33)14-21(18)16-37-17-22-6-3-4-12-38(22)28-25(43(37)42)7-5-11-34-28/h5,7-11,13-14,22,24H,3-4,6,12,15-17H2,1-2H3,(H,40,41)/t22?,24-,43?/m0/s1
InChIKeyZSYZDJYHIXMSIG-OLCPJQLSSA-N
MW612.68 g/mol
LogP5.26
Rot. Bonds6

About (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146413173) has the molecular formula C30H31F3N6O3S and a molecular weight of 612.68 g/mol. Its IUPAC name is (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146413173
Molecular FormulaC30H31F3N6O3S
Molecular Weight612.68 g/mol
Exact Mass612.21
IUPAC Name(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2CCCCN2c2ncccc2S1=O
InChIInChI=1S/C30H31F3N6O3S/c1-18-8-9-20(24(15-26(40)41)23-10-13-39-27(19(23)2)35-36-29(39)30(31,32)33)14-21(18)16-37-17-22-6-3-4-12-38(22)28-25(43(37)42)7-5-11-34-28/h5,7-11,13-14,22,24H,3-4,6,12,15-17H2,1-2H3,(H,40,41)/t22?,24-,43?/m0/s1
InChIKeyZSYZDJYHIXMSIG-OLCPJQLSSA-N
XLogP5.26
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-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 (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146413173) is (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2CCCCN2c2ncccc2S1=O.
What is the InChIKey of (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is ZSYZDJYHIXMSIG-OLCPJQLSSA-N. The full InChI is InChI=1S/C30H31F3N6O3S/c1-18-8-9-20(24(15-26(40)41)23-10-13-39-27(19(23)2)35-36-29(39)30(31,32)33)14-21(18)16-37-17-22-6-3-4-12-38(22)28-25(43(37)42)7-5-11-34-28/h5,7-11,13-14,22,24H,3-4,6,12,15-17H2,1-2H3,(H,40,41)/t22?,24-,43?/m0/s1.
What are the key properties of (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 612.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146413173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).