4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile

C19H17F2N3O — CID 133457838

IUPAC4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H17F2N3O/c1-12(25)16-4-2-13(10-22)8-18(16)23-15-6-7-24(11-15)19-5-3-14(20)9-17(19)21/h2-5,8-9,15,23H,6-7,11H2,1H3
InChIKeyVDIHVUAHZMNUGO-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.73
Rot. Bonds4

About 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile

4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 133457838) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID133457838
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C19H17F2N3O/c1-12(25)16-4-2-13(10-22)8-18(16)23-15-6-7-24(11-15)19-5-3-14(20)9-17(19)21/h2-5,8-9,15,23H,6-7,11H2,1H3
InChIKeyVDIHVUAHZMNUGO-UHFFFAOYSA-N
XLogP3.73
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
CID 133466358
4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162
4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
CID 133456756
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
4-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 75478044
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 133456016
4-[[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 97307055
4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 133456130
4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile
CID 133458136
N-[1-[(3R)-1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129327787
4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
CID 133465956
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile (CID 133457838) is 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile is CC(=O)c1ccc(C#N)cc1NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is VDIHVUAHZMNUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-12(25)16-4-2-13(10-22)8-18(16)23-15-6-7-24(11-15)19-5-3-14(20)9-17(19)21/h2-5,8-9,15,23H,6-7,11H2,1H3.
What are the key properties of 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile?
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 341.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 133457838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).