1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile

C27H27F2N5O3S — CID 142581225

IUPAC1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1
InChIInChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)21-17-31-24-7-6-19(28)16-20(24)25(21)32-10-8-27(18-30,9-11-32)22-4-2-3-5-23(22)29/h2-7,16-17H,8-15H2,1H3
InChIKeyWYSIPWHAEGOWSE-UHFFFAOYSA-N
MW539.61 g/mol
LogP3.29
Rot. Bonds4

About 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile

1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile (PubChem CID 142581225) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile
PubChem CID142581225
Molecular FormulaC27H27F2N5O3S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1
InChIInChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)21-17-31-24-7-6-19(28)16-20(24)25(21)32-10-8-27(18-30,9-11-32)22-4-2-3-5-23(22)29/h2-7,16-17H,8-15H2,1H3
InChIKeyWYSIPWHAEGOWSE-UHFFFAOYSA-N
XLogP3.29
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
CID 137628670
CID 137628670
2-(3,4-difluorophenyl)-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53492821
4-(2,4-Difluorophenylamino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571105
4-(2,4-Difluorophenylamino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571147
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile?
The IUPAC name of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile (CID 142581225) is 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1.
What is the InChIKey of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile?
The InChIKey is WYSIPWHAEGOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-14-12-33(13-15-34)26(35)21-17-31-24-7-6-19(28)16-20(24)25(21)32-10-8-27(18-30,9-11-32)22-4-2-3-5-23(22)29/h2-7,16-17H,8-15H2,1H3.
What are the key properties of 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile?
1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile has a molecular weight of 539.61 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 142581225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).