1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide

C23H14BrF2N7O3 — CID 162516338

IUPAC1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide
SMILESCc1nnc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5F)ccc4=O)cc3F)nccn12
InChIInChI=1S/C23H14BrF2N7O3/c1-12-29-30-21-23(27-7-9-32(12)21)36-19-5-3-14(11-16(19)26)28-22(35)20-18(34)6-8-33(31-20)17-4-2-13(24)10-15(17)25/h2-11H,1H3,(H,28,35)
InChIKeyDJNLCQVCZDDCJG-UHFFFAOYSA-N
MW554.31 g/mol
LogP4.06
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide

1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide (PubChem CID 162516338) has the molecular formula C23H14BrF2N7O3 and a molecular weight of 554.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide
PubChem CID162516338
Molecular FormulaC23H14BrF2N7O3
Molecular Weight554.31 g/mol
Exact Mass553.03
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide
SMILESCc1nnc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5F)ccc4=O)cc3F)nccn12
InChIInChI=1S/C23H14BrF2N7O3/c1-12-29-30-21-23(27-7-9-32(12)21)36-19-5-3-14(11-16(19)26)28-22(35)20-18(34)6-8-33(31-20)17-4-2-13(24)10-15(17)25/h2-11H,1H3,(H,28,35)
InChIKeyDJNLCQVCZDDCJG-UHFFFAOYSA-N
XLogP4.06
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide with MolForge

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Related Compounds

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CID 162516342
5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid
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CID 162651509
N-(4-bromophenyl)-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
CID 7693130
ethyl 1-(2-fluoro-4-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63951418
1-(4-fluorophenyl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-5-methyltriazole-4-carboxamide
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2-bromo-4-fluoro-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide
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ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148
5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
CID 172552761
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
N-(4-bromo-2-methylphenyl)-2-(3-fluoro-4-pyrazol-1-ylanilino)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide (CID 162516338) is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide is Cc1nnc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5F)ccc4=O)cc3F)nccn12.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide?
The InChIKey is DJNLCQVCZDDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF2N7O3/c1-12-29-30-21-23(27-7-9-32(12)21)36-19-5-3-14(11-16(19)26)28-22(35)20-18(34)6-8-33(31-20)17-4-2-13(24)10-15(17)25/h2-11H,1H3,(H,28,35).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide?
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide has a molecular weight of 554.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 162516338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).