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

C22H19F2N3O2 — CID 153202401

IUPAC(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
SMILESC=C(c1ccccc1)c1cnccc1C(=O)CCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C22H19F2N3O2/c1-15(16-5-3-2-4-6-16)19-13-26-10-9-18(19)20(28)7-8-21(29)27-14-22(23,24)11-17(27)12-25/h2-6,9-10,13,17H,1,7-8,11,14H2/t17-/m0/s1
InChIKeyWKECDGIGDSINFB-KRWDZBQOSA-N
MW395.41 g/mol
LogP3.87
Rot. Bonds6

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

(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile (PubChem CID 153202401) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
PubChem CID153202401
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
SMILESC=C(c1ccccc1)c1cnccc1C(=O)CCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C22H19F2N3O2/c1-15(16-5-3-2-4-6-16)19-13-26-10-9-18(19)20(28)7-8-21(29)27-14-22(23,24)11-17(27)12-25/h2-6,9-10,13,17H,1,7-8,11,14H2/t17-/m0/s1
InChIKeyWKECDGIGDSINFB-KRWDZBQOSA-N
XLogP3.87
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.87
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-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 152887208
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160717206
(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-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile
CID 158836211
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 138683610
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide
CID 151625483
(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
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile (CID 153202401) is (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile is C=C(c1ccccc1)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-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is WKECDGIGDSINFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-15(16-5-3-2-4-6-16)19-13-26-10-9-18(19)20(28)7-8-21(29)27-14-22(23,24)11-17(27)12-25/h2-6,9-10,13,17H,1,7-8,11,14H2/t17-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 395.41 g/mol, XLogP of 3.87, 6 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-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 153202401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).