(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

C25H20F2N4O3 — CID 158376475

IUPAC(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
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(/C=C/c3ccc(=O)[nH]c3)cc12
InChIInChI=1S/C25H20F2N4O3/c26-25(27)12-18(13-28)31(15-25)24(34)8-6-22(32)19-9-10-29-21-5-3-16(11-20(19)21)1-2-17-4-7-23(33)30-14-17/h1-5,7,9-11,14,18H,6,8,12,15H2,(H,30,33)/b2-1+/t18-/m0/s1
InChIKeyKBYKBDKHGYCYCO-KROLTMCQSA-N
MW462.46 g/mol
LogP3.82
Rot. Bonds6

About (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

(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 (PubChem CID 158376475) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158376475
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name(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
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(/C=C/c3ccc(=O)[nH]c3)cc12
InChIInChI=1S/C25H20F2N4O3/c26-25(27)12-18(13-28)31(15-25)24(34)8-6-22(32)19-9-10-29-21-5-3-16(11-20(19)21)1-2-17-4-7-23(33)30-14-17/h1-5,7,9-11,14,18H,6,8,12,15H2,(H,30,33)/b2-1+/t18-/m0/s1
InChIKeyKBYKBDKHGYCYCO-KROLTMCQSA-N
XLogP3.82
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-1-(6-oxo-1H-pyridin-3-yl)prop-1-en-2-yl]quinoline-4-carboxamide
CID 154979554
(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)-4,4-difluoro-1-[4-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
(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
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
(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
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethenyl)quinoline-4-carboxamide
CID 151377138
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
CID 154976239
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 152887208

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(/C=C/c3ccc(=O)[nH]c3)cc12.
What is the InChIKey of (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?
The InChIKey is KBYKBDKHGYCYCO-KROLTMCQSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c26-25(27)12-18(13-28)31(15-25)24(34)8-6-22(32)19-9-10-29-21-5-3-16(11-20(19)21)1-2-17-4-7-23(33)30-14-17/h1-5,7,9-11,14,18H,6,8,12,15H2,(H,30,33)/b2-1+/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).