2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

C28H19F2N5O — CID 158078312

IUPAC2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc2ccc(-c3ccc(CC(=O)C(F)(F)c4ccccc4)cc3)cn2n1
InChIInChI=1S/C28H19F2N5O/c29-28(30,23-7-2-1-3-8-23)25(36)16-19-10-12-20(13-11-19)22-14-15-26-33-27(34-35(26)18-22)32-24-9-5-4-6-21(24)17-31/h1-15,18H,16H2,(H,32,34)
InChIKeyFMQGCCBIMHSPLY-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.92
Rot. Bonds7

About 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (PubChem CID 158078312) has the molecular formula C28H19F2N5O and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
PubChem CID158078312
Molecular FormulaC28H19F2N5O
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc2ccc(-c3ccc(CC(=O)C(F)(F)c4ccccc4)cc3)cn2n1
InChIInChI=1S/C28H19F2N5O/c29-28(30,23-7-2-1-3-8-23)25(36)16-19-10-12-20(13-11-19)22-14-15-26-33-27(34-35(26)18-22)32-24-9-5-4-6-21(24)17-31/h1-15,18H,16H2,(H,32,34)
InChIKeyFMQGCCBIMHSPLY-UHFFFAOYSA-N
XLogP5.92
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 158101611
N-[2-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 67216719
2-[(6-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzonitrile
CID 67216001
N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 53234590
2-[[6-[3-(2-cyclopropylacetyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 159043837
1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one
CID 159087797
3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(3,3-dimethylbutan-2-yl)benzamide
CID 77242205
3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-methoxyethyl)benzamide
CID 67216717
2-[[6-[4-[1-(1-phenylcyclopropyl)ethylideneamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 123277688
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 146949020
2-morpholin-4-yl-N-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 53234743
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 66574744

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (CID 158078312) is 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nc2ccc(-c3ccc(CC(=O)C(F)(F)c4ccccc4)cc3)cn2n1.
What is the InChIKey of 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The InChIKey is FMQGCCBIMHSPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O/c29-28(30,23-7-2-1-3-8-23)25(36)16-19-10-12-20(13-11-19)22-14-15-26-33-27(34-35(26)18-22)32-24-9-5-4-6-21(24)17-31/h1-15,18H,16H2,(H,32,34).
What are the key properties of 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile has a molecular weight of 479.49 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(3,3-difluoro-2-oxo-3-phenylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158078312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).