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

C32H24F3N7O2S — CID 73051754

IUPAC4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-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(NCc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H24F3N7O2S/c1-20-27(28-14-15-38-42(28)25-10-6-21(17-36)7-11-25)19-41-30(29(20)23-4-3-5-24(16-23)32(33,34)35)39-31(40-41)37-18-22-8-12-26(13-9-22)45(2,43)44/h3-16,19H,18H2,1-2H3,(H,37,40)
InChIKeyFWHZKBWPFLVING-UHFFFAOYSA-N
MW627.65 g/mol
LogP6.46
Rot. Bonds7

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

4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (PubChem CID 73051754) has the molecular formula C32H24F3N7O2S and a molecular weight of 627.65 g/mol. Its IUPAC name is 4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-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-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
PubChem CID73051754
Molecular FormulaC32H24F3N7O2S
Molecular Weight627.65 g/mol
Exact Mass627.17
IUPAC Name4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-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(NCc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H24F3N7O2S/c1-20-27(28-14-15-38-42(28)25-10-6-21(17-36)7-11-25)19-41-30(29(20)23-4-3-5-24(16-23)32(33,34)35)39-31(40-41)37-18-22-8-12-26(13-9-22)45(2,43)44/h3-16,19H,18H2,1-2H3,(H,37,40)
InChIKeyFWHZKBWPFLVING-UHFFFAOYSA-N
XLogP6.46
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-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-methylsulfonylphenyl)methylamino]-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-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (CID 73051754) is 4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-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-methylsulfonylphenyl)methylamino]-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-methylsulfonylphenyl)methylamino]-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(NCc3ccc(S(C)(=O)=O)cc3)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is FWHZKBWPFLVING-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N7O2S/c1-20-27(28-14-15-38-42(28)25-10-6-21(17-36)7-11-25)19-41-30(29(20)23-4-3-5-24(16-23)32(33,34)35)39-31(40-41)37-18-22-8-12-26(13-9-22)45(2,43)44/h3-16,19H,18H2,1-2H3,(H,37,40).
What are the key properties of 4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?
4-[5-[7-methyl-2-[(4-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 627.65 g/mol, XLogP of 6.46, 7 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-methylsulfonylphenyl)methylamino]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 73051754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).