1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C23H28FN5O3S — CID 142581272

IUPAC1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESC[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O
InChIInChI=1S/C23H28FN5O3S/c1-16-14-28(10-11-29(16)33(3,31)32)22(30)19-13-26-20-5-4-17(24)12-18(20)21(19)27-8-6-23(2,15-25)7-9-27/h4-5,12-13,16H,6-11,14H2,1-3H3/t16-/m1/s1
InChIKeyUMLAYJWEEJPHPP-MRXNPFEDSA-N
MW473.57 g/mol
LogP2.61
Rot. Bonds3

About 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 142581272) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID142581272
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESC[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O
InChIInChI=1S/C23H28FN5O3S/c1-16-14-28(10-11-29(16)33(3,31)32)22(30)19-13-26-20-5-4-17(24)12-18(20)21(19)27-8-6-23(2,15-25)7-9-27/h4-5,12-13,16H,6-11,14H2,1-3H3/t16-/m1/s1
InChIKeyUMLAYJWEEJPHPP-MRXNPFEDSA-N
XLogP2.61
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile with MolForge

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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-[(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
2-[3-Fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile
CID 142581220
1-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]-4-ethylpiperidine-4-carbonitrile
CID 142581222

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 142581272) is 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O.
What is the InChIKey of 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is UMLAYJWEEJPHPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-16-14-28(10-11-29(16)33(3,31)32)22(30)19-13-26-20-5-4-17(24)12-18(20)21(19)27-8-6-23(2,15-25)7-9-27/h4-5,12-13,16H,6-11,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 473.57 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).