[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C22H23FN4O2 — CID 71559936

IUPAC[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccccc2F)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H23FN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3
InChIKeyAIXYWFIHNYBJKB-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.42
Rot. Bonds4

About [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 71559936) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID71559936
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2ccccc2F)c1C(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H23FN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3
InChIKeyAIXYWFIHNYBJKB-UHFFFAOYSA-N
XLogP4.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Sebetralstat
CID 121365142
2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
CID 44518169
N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]phenoxy]pyridine-3-carboxamide
CID 44518336
5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 59190420
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
CID 59190479
2-[3-[4-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
CID 59190548
5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 71561754
5-(2,3-dichlorophenoxy)-N-ethyl-1,3-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 71561753
US11180484, Example 6
CID 139301871
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125517
3-(Trifluoromethyl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]-1H-pyrazole-4-carboxamide
CID 89463692

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 71559936) is [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1nn(C)c(Oc2ccccc2F)c1C(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is AIXYWFIHNYBJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-15-20(22(26(2)25-15)29-19-11-4-3-9-17(19)23)21(28)27-13-6-5-10-18(27)16-8-7-12-24-14-16/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3.
What are the key properties of [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 394.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71559936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).