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

C23H27FN6O3S — CID 130303913

IUPAC5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c1ccc(-c1[nH]ncc1CC1CCN(S(=O)(=O)c3ccnn3C)CC1)c2F
InChIInChI=1S/C23H27FN6O3S/c1-28-19-5-3-18(22(24)17(19)4-6-20(28)31)23-16(14-25-27-23)13-15-8-11-30(12-9-15)34(32,33)21-7-10-26-29(21)2/h3,5,7,10,14-15H,4,6,8-9,11-13H2,1-2H3,(H,25,27)
InChIKeyHEWBLZPLJLPCCR-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.50
Rot. Bonds5

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

5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one (PubChem CID 130303913) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
PubChem CID130303913
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c1ccc(-c1[nH]ncc1CC1CCN(S(=O)(=O)c3ccnn3C)CC1)c2F
InChIInChI=1S/C23H27FN6O3S/c1-28-19-5-3-18(22(24)17(19)4-6-20(28)31)23-16(14-25-27-23)13-15-8-11-30(12-9-15)34(32,33)21-7-10-26-29(21)2/h3,5,7,10,14-15H,4,6,8-9,11-13H2,1-2H3,(H,25,27)
InChIKeyHEWBLZPLJLPCCR-UHFFFAOYSA-N
XLogP2.50
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 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) is 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2c1ccc(-c1[nH]ncc1CC1CCN(S(=O)(=O)c3ccnn3C)CC1)c2F.
What is the InChIKey of 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is HEWBLZPLJLPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-28-19-5-3-18(22(24)17(19)4-6-20(28)31)23-16(14-25-27-23)13-15-8-11-30(12-9-15)34(32,33)21-7-10-26-29(21)2/h3,5,7,10,14-15H,4,6,8-9,11-13H2,1-2H3,(H,25,27).
What are the key properties of 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one?
5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 486.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-6-[4-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 130303913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).