1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile

C23H27FN4O3S — CID 142581596

IUPAC1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCC(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H27FN4O3S/c1-23(15-25)7-11-27(12-8-23)21-18-13-16(24)3-4-20(18)26-14-19(21)22(29)28-9-5-17(6-10-28)32(2,30)31/h3-4,13-14,17H,5-12H2,1-2H3
InChIKeyNBVMDUQUKXRIBS-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.15
Rot. Bonds3

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

1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (PubChem CID 142581596) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
PubChem CID142581596
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(c2c(C(=O)N3CCC(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H27FN4O3S/c1-23(15-25)7-11-27(12-8-23)21-18-13-16(24)3-4-20(18)26-14-19(21)22(29)28-9-5-17(6-10-28)32(2,30)31/h3-4,13-14,17H,5-12H2,1-2H3
InChIKeyNBVMDUQUKXRIBS-UHFFFAOYSA-N
XLogP3.15
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-cyano-4-methylpiperidin-1-yl)-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581619
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6-fluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581499
4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
1-[3-[4-(cyclopropanecarbonyl)piperidine-1-carbonyl]-6,8-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581184
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
CID 142581516
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoroquinolin-3-yl]-morpholin-4-ylmethanone
CID 142581622
1-[6-fluoro-3-(piperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581187
[4-[4-(3-azaspiro[5.5]undecan-3-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581654
1-[6-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-4-yl]piperidine-4-carboxamide
CID 53333806
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581200
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile (CID 142581596) is 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(c2c(C(=O)N3CCC(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is NBVMDUQUKXRIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-23(15-25)7-11-27(12-8-23)21-18-13-16(24)3-4-20(18)26-14-19(21)22(29)28-9-5-17(6-10-28)32(2,30)31/h3-4,13-14,17H,5-12H2,1-2H3.
What are the key properties of 1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile?
1-[6-fluoro-3-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 3.15, 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-(4-methylsulfonylpiperidine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 142581596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).