(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide

C21H22Cl2FN5O3 — CID 176676857

IUPAC(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)/C=C\Cl)CC1.CNC(=O)c1cc(-c2cccc(Cl)n2)cc(F)n1
InChIInChI=1S/C12H9ClFN3O.C9H13ClN2O2/c1-15-12(18)9-5-7(6-11(14)17-9)8-3-2-4-10(13)16-8;1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-6H,1H3,(H,15,18);2-3H,4-7H2,1H3/b;3-2-
InChIKeyIRUDSKCHOFHFLD-AHNKWOMYSA-N
MW482.34 g/mol
LogP2.73
Rot. Bonds3

About (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide

(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 176676857) has the molecular formula C21H22Cl2FN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID176676857
Molecular FormulaC21H22Cl2FN5O3
Molecular Weight482.34 g/mol
Exact Mass481.11
IUPAC Name(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)/C=C\Cl)CC1.CNC(=O)c1cc(-c2cccc(Cl)n2)cc(F)n1
InChIInChI=1S/C12H9ClFN3O.C9H13ClN2O2/c1-15-12(18)9-5-7(6-11(14)17-9)8-3-2-4-10(13)16-8;1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-6H,1H3,(H,15,18);2-3H,4-7H2,1H3/b;3-2-
InChIKeyIRUDSKCHOFHFLD-AHNKWOMYSA-N
XLogP2.73
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fluorobenzyl)-6,7-dichloropyrrolo[1,2-a]pyrazin-1(2H)-one
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6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230332
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CID 44237003
5-(4-Chloro-phenyl)-6-(2,4-dichloro-phenyl)-pyridine-2-carboxylic acid hexylamide
CID 10217167
(3,4-Dichlorophenyl)-(4-{[(6-fluoropyridin-2-ylmethyl)amino]-methyl}piperidin-1-yl)methanone
CID 10786906
6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoyl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216788
6,7-dichloro-4-(4-fluoro-3-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216800
6,7-dichloro-4-(4-fluoro-3-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46216812

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide (CID 176676857) is (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide is CC(=O)N1CCN(C(=O)/C=C\Cl)CC1.CNC(=O)c1cc(-c2cccc(Cl)n2)cc(F)n1.
What is the InChIKey of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is IRUDSKCHOFHFLD-AHNKWOMYSA-N. The full InChI is InChI=1S/C12H9ClFN3O.C9H13ClN2O2/c1-15-12(18)9-5-7(6-11(14)17-9)8-3-2-4-10(13)16-8;1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-6H,1H3,(H,15,18);2-3H,4-7H2,1H3/b;3-2-.
What are the key properties of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 482.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176676857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).