4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile

C23H16F2N2 — CID 12009798

IUPAC4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H16F2N2/c24-19-2-1-3-20(25)23(19)22-13-12-21(27-22)18-10-8-17(9-11-18)16-6-4-15(14-26)5-7-16/h1-11,21H,12-13H2/t21-/m1/s1
InChIKeyZAZZFDRRQXKQNH-OAQYLSRUSA-N
MW358.39 g/mol
LogP5.83
Rot. Bonds3

About 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile

4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile (PubChem CID 12009798) has the molecular formula C23H16F2N2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile
PubChem CID12009798
Molecular FormulaC23H16F2N2
Molecular Weight358.39 g/mol
Exact Mass358.13
IUPAC Name4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H16F2N2/c24-19-2-1-3-20(25)23(19)22-13-12-21(27-22)18-10-8-17(9-11-18)16-6-4-15(14-26)5-7-16/h1-11,21H,12-13H2/t21-/m1/s1
InChIKeyZAZZFDRRQXKQNH-OAQYLSRUSA-N
XLogP5.83
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009795
5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N,N-diethylpyrimidin-2-amine
CID 58804168
1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-propan-2-ylpiperazine
CID 58804222
3-methylbutyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
CID 10204974
N-[(6-chloro-3-pyridinyl)methyl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-ethylpyrimidin-2-amine
CID 58804302
5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 142879556
4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine
CID 142144600
(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine
CID 142144606
1-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pyridinyl]-4-(2-isocyanophenyl)piperazine
CID 58804263
2-(4-bromo-2-fluorophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58664401
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidine
CID 58804240
N-butan-2-yl-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 58804287

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile (CID 12009798) is 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile?
The InChIKey is ZAZZFDRRQXKQNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H16F2N2/c24-19-2-1-3-20(25)23(19)22-13-12-21(27-22)18-10-8-17(9-11-18)16-6-4-15(14-26)5-7-16/h1-11,21H,12-13H2/t21-/m1/s1.
What are the key properties of 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile?
4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile has a molecular weight of 358.39 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 12009798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).