1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

C25H22F2N4O3S — CID 142581269

IUPAC1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2F)CC1
InChIInChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)20-14-29-22-5-3-17(26)13-19(22)23(20)18-4-2-16(12-21(18)27)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3
InChIKeyWJAYYLKWGSEYCZ-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.45
Rot. Bonds4

About 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 142581269) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID142581269
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC Name1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2F)CC1
InChIInChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)20-14-29-22-5-3-17(26)13-19(22)23(20)18-4-2-16(12-21(18)27)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3
InChIKeyWJAYYLKWGSEYCZ-UHFFFAOYSA-N
XLogP3.45
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
CID 137628670
CID 137628670
N-[2-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 50902786
N-[2-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 50902876
N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 68188986
1-[1-[6-Fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone
CID 142581196
Aldh1A1-IN-2
CID 142581197
[4-[4-(6-Azaspiro[2.5]octan-6-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581198
4-[4-[4-(1-cyanocyclopropyl)phenyl]-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581201
1-[4-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581208
1-[6-Fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581216

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 142581269) is 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2F)CC1.
What is the InChIKey of 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is WJAYYLKWGSEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-35(33,34)31-10-8-30(9-11-31)24(32)20-14-29-22-5-3-17(26)13-19(22)23(20)18-4-2-16(12-21(18)27)25(15-28)6-7-25/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 496.54 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142581269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).