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

C31H31F2N7O4S — CID 146372192

IUPAC3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2CCCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C31H31F2N7O4S/c1-18-6-7-21(25(13-27(41)42)24-8-10-40-29(19(24)2)36-37-31(40)28(32)33)12-22(18)16-38-17-23-5-3-4-9-39(23)30-26(45(38,43)44)11-20(14-34)15-35-30/h6-8,10-12,15,23,25,28H,3-5,9,13,16-17H2,1-2H3,(H,41,42)
InChIKeyZOOSWFGVYWFZIK-UHFFFAOYSA-N
MW635.70 g/mol
LogP4.72
Rot. Bonds7

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

3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146372192) has the molecular formula C31H31F2N7O4S and a molecular weight of 635.70 g/mol. Its IUPAC name is 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146372192
Molecular FormulaC31H31F2N7O4S
Molecular Weight635.70 g/mol
Exact Mass635.21
IUPAC Name3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2CCCCN2c2ncc(C#N)cc2S1(=O)=O
InChIInChI=1S/C31H31F2N7O4S/c1-18-6-7-21(25(13-27(41)42)24-8-10-40-29(19(24)2)36-37-31(40)28(32)33)12-22(18)16-38-17-23-5-3-4-9-39(23)30-26(45(38,43)44)11-20(14-34)15-35-30/h6-8,10-12,15,23,25,28H,3-5,9,13,16-17H2,1-2H3,(H,41,42)
InChIKeyZOOSWFGVYWFZIK-UHFFFAOYSA-N
XLogP4.72
TPSA144.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10947252, Example 490
CID 146372084
US10947252, Example 499
CID 146372123
US10947252, Example 518
CID 146372145
US10947252, Example 449
CID 146372202
US10947252, Example 33
CID 146372231
US10947252, Example 264
CID 146372283
US10947252, Example 265
CID 146372339
US10947252, Example 253
CID 146372409
US10947252, Example 452
CID 146372444
US10947252, Example 487
CID 146372452
US10947252, Example 446
CID 146372455
US10947252, Example 542
CID 146372570

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146372192) is 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2CCCCN2c2ncc(C#N)cc2S1(=O)=O.
What is the InChIKey of 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is ZOOSWFGVYWFZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O4S/c1-18-6-7-21(25(13-27(41)42)24-8-10-40-29(19(24)2)36-37-31(40)28(32)33)12-22(18)16-38-17-23-5-3-4-9-39(23)30-26(45(38,43)44)11-20(14-34)15-35-30/h6-8,10-12,15,23,25,28H,3-5,9,13,16-17H2,1-2H3,(H,41,42).
What are the key properties of 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 635.70 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(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]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146372192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).