4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C22H12F3N3O — CID 175996008

IUPAC4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2ccn3C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H12F3N3O/c23-22(24,25)17-7-5-16(6-8-17)21(29)28-10-9-18-19(12-27-13-20(18)28)15-3-1-14(11-26)2-4-15/h1-10,12-13H
InChIKeyMXCVFLWRPJCJED-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.28
Rot. Bonds2

About 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 175996008) has the molecular formula C22H12F3N3O and a molecular weight of 391.35 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID175996008
Molecular FormulaC22H12F3N3O
Molecular Weight391.35 g/mol
Exact Mass391.09
IUPAC Name4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2ccn3C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H12F3N3O/c23-22(24,25)17-7-5-16(6-8-17)21(29)28-10-9-18-19(12-27-13-20(18)28)15-3-1-14(11-26)2-4-15/h1-10,12-13H
InChIKeyMXCVFLWRPJCJED-UHFFFAOYSA-N
XLogP5.28
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175995945
4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996091
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
6-cyano-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680923
4-(1,7-naphthyridin-5-yl)benzonitrile
CID 174888795
4-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzonitrile
CID 135066075
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[N-imidazol-1-yl-4-(trifluoromethyl)anilino]benzonitrile
CID 10314410
1-[4-[4-(trifluoromethyl)phenyl]benzoyl]piperidine-4-carbonitrile
CID 118766885

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 175996008) is 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2ccn3C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is MXCVFLWRPJCJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3O/c23-22(24,25)17-7-5-16(6-8-17)21(29)28-10-9-18-19(12-27-13-20(18)28)15-3-1-14(11-26)2-4-15/h1-10,12-13H.
What are the key properties of 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 391.35 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 175996008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).