2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol

C22H31BrFN3O4 — CID 143620685

IUPAC2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol
SMILESCC.CC(NC(=O)C(C)c1ccnn(Cc2cccc(Br)c2)c1=O)C(=O)CF.CCO
InChIInChI=1S/C18H19BrFN3O3.C2H6O.C2H6/c1-11(17(25)22-12(2)16(24)9-20)15-6-7-21-23(18(15)26)10-13-4-3-5-14(19)8-13;1-2-3;1-2/h3-8,11-12H,9-10H2,1-2H3,(H,22,25);3H,2H2,1H3;1-2H3
InChIKeyGVDJHRXCDSKJIR-UHFFFAOYSA-N
MW500.41 g/mol
LogP3.23
Rot. Bonds7

About 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol

2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol (PubChem CID 143620685) has the molecular formula C22H31BrFN3O4 and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol
PubChem CID143620685
Molecular FormulaC22H31BrFN3O4
Molecular Weight500.41 g/mol
Exact Mass499.15
IUPAC Name2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol
SMILESCC.CC(NC(=O)C(C)c1ccnn(Cc2cccc(Br)c2)c1=O)C(=O)CF.CCO
InChIInChI=1S/C18H19BrFN3O3.C2H6O.C2H6/c1-11(17(25)22-12(2)16(24)9-20)15-6-7-21-23(18(15)26)10-13-4-3-5-14(19)8-13;1-2-3;1-2/h3-8,11-12H,9-10H2,1-2H3,(H,22,25);3H,2H2,1H3;1-2H3
InChIKeyGVDJHRXCDSKJIR-UHFFFAOYSA-N
XLogP3.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol (CID 143620685) is 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol is CC.CC(NC(=O)C(C)c1ccnn(Cc2cccc(Br)c2)c1=O)C(=O)CF.CCO.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol?
The InChIKey is GVDJHRXCDSKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O3.C2H6O.C2H6/c1-11(17(25)22-12(2)16(24)9-20)15-6-7-21-23(18(15)26)10-13-4-3-5-14(19)8-13;1-2-3;1-2/h3-8,11-12H,9-10H2,1-2H3,(H,22,25);3H,2H2,1H3;1-2H3.
What are the key properties of 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol?
2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol has a molecular weight of 500.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol is sourced from PubChem (CID 143620685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).