2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

C23H16F3N5O — CID 158101611

IUPAC2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc2ccc(-c3ccc(CC(=O)CC(F)(F)F)cc3)cn2n1
InChIInChI=1S/C23H16F3N5O/c24-23(25,26)12-19(32)11-15-5-7-16(8-6-15)18-9-10-21-29-22(30-31(21)14-18)28-20-4-2-1-3-17(20)13-27/h1-10,14H,11-12H2,(H,28,30)
InChIKeyFPIFQRRLBJABKX-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.08
Rot. Bonds6

About 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (PubChem CID 158101611) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
PubChem CID158101611
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nc2ccc(-c3ccc(CC(=O)CC(F)(F)F)cc3)cn2n1
InChIInChI=1S/C23H16F3N5O/c24-23(25,26)12-19(32)11-15-5-7-16(8-6-15)18-9-10-21-29-22(30-31(21)14-18)28-20-4-2-1-3-17(20)13-27/h1-10,14H,11-12H2,(H,28,30)
InChIKeyFPIFQRRLBJABKX-UHFFFAOYSA-N
XLogP5.08
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[2-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 67216719
1-cyclopropyl-3-[4-[2-[2-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propan-2-one
CID 159087797
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
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
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125
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
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (CID 158101611) is 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nc2ccc(-c3ccc(CC(=O)CC(F)(F)F)cc3)cn2n1.
What is the InChIKey of 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The InChIKey is FPIFQRRLBJABKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c24-23(25,26)12-19(32)11-15-5-7-16(8-6-15)18-9-10-21-29-22(30-31(21)14-18)28-20-4-2-1-3-17(20)13-27/h1-10,14H,11-12H2,(H,28,30).
What are the key properties of 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile has a molecular weight of 435.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(4,4,4-trifluoro-2-oxobutyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158101611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).