2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride

C23H28ClFN4O2S — CID 74020221

IUPAC2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
SMILESCNC(=O)Cn1ccc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
InChIInChI=1S/C23H27FN4O2S.ClH/c1-25-21(29)14-28-11-8-17(26-28)12-16-13-27(10-9-20(16)31)22(23(30)15-6-7-15)18-4-2-3-5-19(18)24;/h2-5,8,11-12,15,20,22,31H,6-7,9-10,13-14H2,1H3,(H,25,29);1H
InChIKeyOAYCYEZQHJCCEQ-UHFFFAOYSA-N
MW479.02 g/mol
LogP3.30
Rot. Bonds7

About 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride

2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride (PubChem CID 74020221) has the molecular formula C23H28ClFN4O2S and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
PubChem CID74020221
Molecular FormulaC23H28ClFN4O2S
Molecular Weight479.02 g/mol
Exact Mass478.16
IUPAC Name2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
SMILESCNC(=O)Cn1ccc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl
InChIInChI=1S/C23H27FN4O2S.ClH/c1-25-21(29)14-28-11-8-17(26-28)12-16-13-27(10-9-20(16)31)22(23(30)15-6-7-15)18-4-2-3-5-19(18)24;/h2-5,8,11-12,15,20,22,31H,6-7,9-10,13-14H2,1H3,(H,25,29);1H
InChIKeyOAYCYEZQHJCCEQ-UHFFFAOYSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 23139233
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
CID 23138489
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 87567244
3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 87565828
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048
ethyl 3-[3-[[1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 90831443
ethyl 3-[3-[[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 91490658
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
CID 74020444
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
ethyl 3-[3-[[(4R)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 91296521
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 74020341

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride (CID 74020221) is 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride is CNC(=O)Cn1ccc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.Cl.
What is the InChIKey of 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride?
The InChIKey is OAYCYEZQHJCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S.ClH/c1-25-21(29)14-28-11-8-17(26-28)12-16-13-27(10-9-20(16)31)22(23(30)15-6-7-15)18-4-2-3-5-19(18)24;/h2-5,8,11-12,15,20,22,31H,6-7,9-10,13-14H2,1H3,(H,25,29);1H.
What are the key properties of 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride?
2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride has a molecular weight of 479.02 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 74020221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).