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

C28H30FN5O3S — CID 142581290

IUPAC4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C28H30FN5O3S/c1-38(36,37)34-15-13-33(14-16-34)27(35)24-19-31-25-8-7-22(29)17-23(25)26(24)32-11-9-28(20-30,10-12-32)18-21-5-3-2-4-6-21/h2-8,17,19H,9-16,18H2,1H3
InChIKeyFMFZAZUSFZNQCZ-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.44
Rot. Bonds5

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

4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile (PubChem CID 142581290) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
PubChem CID142581290
Molecular FormulaC28H30FN5O3S
Molecular Weight535.65 g/mol
Exact Mass535.21
IUPAC Name4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C28H30FN5O3S/c1-38(36,37)34-15-13-33(14-16-34)27(35)24-19-31-25-8-7-22(29)17-23(25)26(24)32-11-9-28(20-30,10-12-32)18-21-5-3-2-4-6-21/h2-8,17,19H,9-16,18H2,1H3
InChIKeyFMFZAZUSFZNQCZ-UHFFFAOYSA-N
XLogP3.44
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile (CID 142581290) is 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
The InChIKey is FMFZAZUSFZNQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-38(36,37)34-15-13-33(14-16-34)27(35)24-19-31-25-8-7-22(29)17-23(25)26(24)32-11-9-28(20-30,10-12-32)18-21-5-3-2-4-6-21/h2-8,17,19H,9-16,18H2,1H3.
What are the key properties of 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile?
4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile has a molecular weight of 535.65 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 142581290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).