3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one

C20H21FN4O3S — CID 140906471

IUPAC3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C20H21FN4O3S/c1-12-19(13(2)24-23-12)29(27,28)25-9-7-14(8-10-25)18(21)16-11-15-5-3-4-6-17(15)22-20(16)26/h3-6,11H,7-10H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyOSMREVJDMZQBKU-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.03
Rot. Bonds3

About 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one

3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one (PubChem CID 140906471) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one
PubChem CID140906471
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C20H21FN4O3S/c1-12-19(13(2)24-23-12)29(27,28)25-9-7-14(8-10-25)18(21)16-11-15-5-3-4-6-17(15)22-20(16)26/h3-6,11H,7-10H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyOSMREVJDMZQBKU-UHFFFAOYSA-N
XLogP3.03
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 3240778
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-fluorobenzyl)piperidine-3-carboxamide
CID 16194404
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]-N-(1-phenylethyl)acetamide
CID 20855710
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 15990922
3-[3,5-Dimethyl-4-(piperidine-1-sulfonyl)-1H-pyrazol-1-YL]-N-(4-fluoro-2-methylphenyl)propanamide
CID 16027763
N-(2,4-dimethylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 20851631
N-(3-methylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20855619
1-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}carbonyl)indoline
CID 3236961
N-(3-acetylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 6602867
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 9550283
2-{N-[4-(Propan-2-YL)phenyl]3,5-dimethyl-1H-pyrazole-4-sulfonamido}-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16007555
N-(3-Fluoro-4-methylphenyl)-2-[N-(4-methylphenyl)3,5-dimethyl-1H-pyrazole-4-sulfonamido]acetamide
CID 16020055

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one (CID 140906471) is 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one?
The InChIKey is OSMREVJDMZQBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-12-19(13(2)24-23-12)29(27,28)25-9-7-14(8-10-25)18(21)16-11-15-5-3-4-6-17(15)22-20(16)26/h3-6,11H,7-10H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one?
3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one has a molecular weight of 416.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-fluoromethyl]-1H-quinolin-2-one is sourced from PubChem (CID 140906471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).