(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

C32H33F2N5O2 — CID 157462875

IUPAC(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
SMILESCN1CCC(Cc2ccc(/C=C/c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)cn2)CC1
InChIInChI=1S/C32H33F2N5O2/c1-38-14-11-23(12-15-38)16-25-6-4-24(20-37-25)3-2-22-5-7-29-28(17-22)27(10-13-36-29)30(40)8-9-31(41)39-21-32(33,34)18-26(39)19-35/h2-7,10,13,17,20,23,26H,8-9,11-12,14-16,18,21H2,1H3/b3-2+/t26-/m0/s1
InChIKeyBUDDZVAEGMYASJ-HPHQOREJSA-N
MW557.65 g/mol
LogP5.41
Rot. Bonds8

About (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

(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 (PubChem CID 157462875) has the molecular formula C32H33F2N5O2 and a molecular weight of 557.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157462875
Molecular FormulaC32H33F2N5O2
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name(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
SMILESCN1CCC(Cc2ccc(/C=C/c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)cn2)CC1
InChIInChI=1S/C32H33F2N5O2/c1-38-14-11-23(12-15-38)16-25-6-4-24(20-37-25)3-2-22-5-7-29-28(17-22)27(10-13-36-29)30(40)8-9-31(41)39-21-32(33,34)18-26(39)19-35/h2-7,10,13,17,20,23,26H,8-9,11-12,14-16,18,21H2,1H3/b3-2+/t26-/m0/s1
InChIKeyBUDDZVAEGMYASJ-HPHQOREJSA-N
XLogP5.41
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
(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-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 167554197
(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
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
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
(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
tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate
CID 149088927
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
(2S)-5,5-difluoro-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]piperidine-2-carbonitrile
CID 159973748

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC(Cc2ccc(/C=C/c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)cn2)CC1.
What is the InChIKey of (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?
The InChIKey is BUDDZVAEGMYASJ-HPHQOREJSA-N. The full InChI is InChI=1S/C32H33F2N5O2/c1-38-14-11-23(12-15-38)16-25-6-4-24(20-37-25)3-2-22-5-7-29-28(17-22)27(10-13-36-29)30(40)8-9-31(41)39-21-32(33,34)18-26(39)19-35/h2-7,10,13,17,20,23,26H,8-9,11-12,14-16,18,21H2,1H3/b3-2+/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 557.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157462875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).