6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C21H27FN4O3S — CID 121305447

IUPAC6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCS(=O)(=O)N1CCC(Cc2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)CC1
InChIInChI=1S/C21H27FN4O3S/c1-3-30(28,29)26-10-8-14(9-11-26)12-15-13-23-24-21(15)17-4-6-18-16(20(17)22)5-7-19(27)25(18)2/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,23,24)
InChIKeyMCMNCHNFXDHAON-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.73
Rot. Bonds5

About 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121305447) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID121305447
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCS(=O)(=O)N1CCC(Cc2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)CC1
InChIInChI=1S/C21H27FN4O3S/c1-3-30(28,29)26-10-8-14(9-11-26)12-15-13-23-24-21(15)17-4-6-18-16(20(17)22)5-7-19(27)25(18)2/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,23,24)
InChIKeyMCMNCHNFXDHAON-UHFFFAOYSA-N
XLogP2.73
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(1-Acetyl-4-piperidyl)methyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305398
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305412
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305425
5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
CID 130303913
5-Chloro-6-[4-[(2-ethylsulfonyl-2-azaspiro[3.3]heptan-6-yl)methyl]-1H-pyrazol-3-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 121305415
4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 56746981
2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,3-c]quinolin-7-yl]phenyl]ethanesulfonamide
CID 71558947
5-fluoro-1-methyl-6-[4-[[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
CID 121305395
6-[4-[(1-acetylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305424
5-fluoro-1-methyl-6-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
CID 121305601
6-[4-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305612
6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121314237

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121305447) is 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is CCS(=O)(=O)N1CCC(Cc2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)CC1.
What is the InChIKey of 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is MCMNCHNFXDHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-3-30(28,29)26-10-8-14(9-11-26)12-15-13-23-24-21(15)17-4-6-18-16(20(17)22)5-7-19(27)25(18)2/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,23,24).
What are the key properties of 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 434.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).