(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C24H28FN5O2 — CID 167554197

IUPAC(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCN1CCN(c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C24H28FN5O2/c1-24(25)14-18(15-26)30(16-24)23(32)6-5-22(31)19-7-8-27-21-4-3-17(13-20(19)21)29-11-9-28(2)10-12-29/h3-4,7-8,13,18H,5-6,9-12,14,16H2,1-2H3/t18-,24?/m0/s1
InChIKeyVDHJIQWMWISSEX-VEXWJQHLSA-N
MW437.52 g/mol
LogP2.80
Rot. Bonds5

About (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 167554197) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID167554197
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCN1CCN(c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C24H28FN5O2/c1-24(25)14-18(15-26)30(16-24)23(32)6-5-22(31)19-7-8-27-21-4-3-17(13-20(19)21)29-11-9-28(2)10-12-29/h3-4,7-8,13,18H,5-6,9-12,14,16H2,1-2H3/t18-,24?/m0/s1
InChIKeyVDHJIQWMWISSEX-VEXWJQHLSA-N
XLogP2.80
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 167700621
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 167618716
(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-[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-(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-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
CID 158108761
(2S)-5,5-difluoro-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]piperidine-2-carbonitrile
CID 159973748
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3-fluoro-3-methylpyrrolidin-1-yl)quinoline-4-carboxamide
CID 164532876
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 167554197) is (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is CN1CCN(c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@H]4C#N)c3c2)CC1.
What is the InChIKey of (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is VDHJIQWMWISSEX-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-24(25)14-18(15-26)30(16-24)23(32)6-5-22(31)19-7-8-27-21-4-3-17(13-20(19)21)29-11-9-28(2)10-12-29/h3-4,7-8,13,18H,5-6,9-12,14,16H2,1-2H3/t18-,24?/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 437.52 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 167554197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).