1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C24H28FN5O3S — CID 142581302

IUPAC1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H28FN5O3S/c1-24(16-26)6-8-28(9-7-24)22-19-14-17(25)2-5-21(19)27-15-20(22)23(31)29-10-12-30(13-11-29)34(32,33)18-3-4-18/h2,5,14-15,18H,3-4,6-13H2,1H3
InChIKeyIYDUYEXHPBORSN-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile

1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 142581302) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID142581302
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H28FN5O3S/c1-24(16-26)6-8-28(9-7-24)22-19-14-17(25)2-5-21(19)27-15-20(22)23(31)29-10-12-30(13-11-29)34(32,33)18-3-4-18/h2,5,14-15,18H,3-4,6-13H2,1H3
InChIKeyIYDUYEXHPBORSN-UHFFFAOYSA-N
XLogP2.75
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
CID 137628670
CID 137628670
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
1-[6-Fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(2-fluorophenyl)piperidine-4-carbonitrile
CID 142581225
1-[6-Fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-fluorophenyl)piperidine-4-carbonitrile
CID 142581228

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 142581302) is 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(c2c(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is IYDUYEXHPBORSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-24(16-26)6-8-28(9-7-24)22-19-14-17(25)2-5-21(19)27-15-20(22)23(31)29-10-12-30(13-11-29)34(32,33)18-3-4-18/h2,5,14-15,18H,3-4,6-13H2,1H3.
What are the key properties of 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropylsulfonylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).