(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C18H13F3N2O4 — CID 159550044

IUPAC(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1coc(=O)c2ccc(F)cc12
InChIInChI=1S/C18H13F3N2O4/c19-10-1-2-12-13(5-10)14(8-27-17(12)26)15(24)3-4-16(25)23-9-18(20,21)6-11(23)7-22/h1-2,5,8,11H,3-4,6,9H2/t11-/m0/s1
InChIKeyMFGQCRDWYQHFOT-NSHDSACASA-N
MW378.31 g/mol
LogP2.65
Rot. Bonds4

About (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 159550044) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID159550044
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1coc(=O)c2ccc(F)cc12
InChIInChI=1S/C18H13F3N2O4/c19-10-1-2-12-13(5-10)14(8-27-17(12)26)15(24)3-4-16(25)23-9-18(20,21)6-11(23)7-22/h1-2,5,8,11H,3-4,6,9H2/t11-/m0/s1
InChIKeyMFGQCRDWYQHFOT-NSHDSACASA-N
XLogP2.65
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
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(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
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(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
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(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 158376475
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
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(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
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(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
CID 158108761
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160717206
(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 159473086
(2S)-4,4-difluoro-1-[4-[6-[(E)-2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 157462875
(2S)-2-amino-6-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-6-oxohexanoic acid
CID 176706863

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 159550044) is (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1coc(=O)c2ccc(F)cc12.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is MFGQCRDWYQHFOT-NSHDSACASA-N. The full InChI is InChI=1S/C18H13F3N2O4/c19-10-1-2-12-13(5-10)14(8-27-17(12)26)15(24)3-4-16(25)23-9-18(20,21)6-11(23)7-22/h1-2,5,8,11H,3-4,6,9H2/t11-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 378.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-(6-fluoro-1-oxoisochromen-4-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 159550044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).