(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile

C17H19F2N3O2 — CID 161169303

IUPAC(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)c1cnccc1C(=O)CCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C17H19F2N3O2/c1-11(2)14-9-21-6-5-13(14)15(23)3-4-16(24)22-10-17(18,19)7-12(22)8-20/h5-6,9,11-12H,3-4,7,10H2,1-2H3/t12-/m0/s1
InChIKeyUQYSVFXOJLJOLC-LBPRGKRZSA-N
MW335.35 g/mol
LogP2.93
Rot. Bonds5

About (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile (PubChem CID 161169303) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
PubChem CID161169303
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
SMILESCC(C)c1cnccc1C(=O)CCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C17H19F2N3O2/c1-11(2)14-9-21-6-5-13(14)15(23)3-4-16(24)22-10-17(18,19)7-12(22)8-20/h5-6,9,11-12H,3-4,7,10H2,1-2H3/t12-/m0/s1
InChIKeyUQYSVFXOJLJOLC-LBPRGKRZSA-N
XLogP2.93
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 159791160
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 149311156
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 153202401
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160717206
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
CID 138689971
(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 159306314
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 152887208
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 138683610
(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160514335
tris(1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[3-(1-phenylethyl)-4-pyridinyl]butane-1,4-dione);ethane
CID 158637713
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile (CID 161169303) is (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile is CC(C)c1cnccc1C(=O)CCC(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is UQYSVFXOJLJOLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-11(2)14-9-21-6-5-13(14)15(23)3-4-16(24)22-10-17(18,19)7-12(22)8-20/h5-6,9,11-12H,3-4,7,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 335.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 161169303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).