1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite

C18H22F2N4O4S — CID 163294977

IUPAC1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite
SMILESCC1CC(C(=O)O)CCN1C.COc1cc(-c2cc(C=O)nn2SF)c(F)cn1
InChIInChI=1S/C10H7F2N3O2S.C8H15NO2/c1-17-10-3-7(8(11)4-13-10)9-2-6(5-16)14-15(9)18-12;1-6-5-7(8(10)11)3-4-9(6)2/h2-5H,1H3;6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyVPIBNRLSMWJMGC-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.09
Rot. Bonds5

About 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite

1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite (PubChem CID 163294977) has the molecular formula C18H22F2N4O4S and a molecular weight of 428.46 g/mol. Its IUPAC name is 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite
PubChem CID163294977
Molecular FormulaC18H22F2N4O4S
Molecular Weight428.46 g/mol
Exact Mass428.13
IUPAC Name1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite
SMILESCC1CC(C(=O)O)CCN1C.COc1cc(-c2cc(C=O)nn2SF)c(F)cn1
InChIInChI=1S/C10H7F2N3O2S.C8H15NO2/c1-17-10-3-7(8(11)4-13-10)9-2-6(5-16)14-15(9)18-12;1-6-5-7(8(10)11)3-4-9(6)2/h2-5H,1H3;6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyVPIBNRLSMWJMGC-UHFFFAOYSA-N
XLogP3.09
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-methylcyclohexyl)pyrazole-3-carbaldehyde
CID 175577798
4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
CID 163295658
1-(6-methoxypyridine-3-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741779
[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 175727158
1-(6-methoxy-2-methylpyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 106742528
4-fluoro-6-methoxypyridine-3-carbaldehyde
CID 118434403
3-fluoro-N-[(4R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)benzamide
CID 177295959
ethyl 1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 167064683
(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde
CID 167064554
2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
CID 175955268
acetic acid;5-fluoro-2-methoxy-4-[4-(4-pyrrolidin-1-ylphenoxy)piperidin-1-yl]pyridine
CID 144629740
N-[(3R,6S)-1,6-dimethylpiperidin-3-yl]-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
CID 167374993

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite?
The IUPAC name of 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite (CID 163294977) is 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite.
What is the SMILES notation for 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite?
The canonical SMILES for 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite is CC1CC(C(=O)O)CCN1C.COc1cc(-c2cc(C=O)nn2SF)c(F)cn1.
What is the InChIKey of 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite?
The InChIKey is VPIBNRLSMWJMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S.C8H15NO2/c1-17-10-3-7(8(11)4-13-10)9-2-6(5-16)14-15(9)18-12;1-6-5-7(8(10)11)3-4-9(6)2/h2-5H,1H3;6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite?
1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite has a molecular weight of 428.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpiperidine-4-carboxylic acid;[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-formylpyrazol-1-yl] thiohypofluorite is sourced from PubChem (CID 163294977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).