4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile

C31H22F3N7O2S — CID 73051128

IUPAC4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H22F3N7O2S/c1-19-26(27-14-15-36-41(27)24-10-6-20(17-35)7-11-24)18-40-29(28(19)21-4-3-5-22(16-21)31(32,33)34)38-30(39-40)37-23-8-12-25(13-9-23)44(2,42)43/h3-16,18H,1-2H3,(H,37,39)
InChIKeyFLZNFDAKMDWKGY-UHFFFAOYSA-N
MW613.63 g/mol
LogP6.59
Rot. Bonds6

About 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile

4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (PubChem CID 73051128) has the molecular formula C31H22F3N7O2S and a molecular weight of 613.63 g/mol. Its IUPAC name is 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
PubChem CID73051128
Molecular FormulaC31H22F3N7O2S
Molecular Weight613.63 g/mol
Exact Mass613.15
IUPAC Name4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H22F3N7O2S/c1-19-26(27-14-15-36-41(27)24-10-6-20(17-35)7-11-24)18-40-29(28(19)21-4-3-5-22(16-21)31(32,33)34)38-30(39-40)37-23-8-12-25(13-9-23)44(2,42)43/h3-16,18H,1-2H3,(H,37,39)
InChIKeyFLZNFDAKMDWKGY-UHFFFAOYSA-N
XLogP6.59
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (CID 73051128) is 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is FLZNFDAKMDWKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N7O2S/c1-19-26(27-14-15-36-41(27)24-10-6-20(17-35)7-11-24)18-40-29(28(19)21-4-3-5-22(16-21)31(32,33)34)38-30(39-40)37-23-8-12-25(13-9-23)44(2,42)43/h3-16,18H,1-2H3,(H,37,39).
What are the key properties of 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 613.63 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-methyl-2-(4-methylsulfonylanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 73051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).