4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one

C17H14BrFN4O2 — CID 133303824

IUPAC4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2ccc(Oc3cccnc3)c(F)c2)c(Br)c1=O
InChIInChI=1S/C17H14BrFN4O2/c1-23-17(24)16(18)14(10-22-23)21-8-11-4-5-15(13(19)7-11)25-12-3-2-6-20-9-12/h2-7,9-10,21H,8H2,1H3
InChIKeySFNSCBULMYXSLM-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.48
Rot. Bonds5

About 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one

4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one (PubChem CID 133303824) has the molecular formula C17H14BrFN4O2 and a molecular weight of 405.23 g/mol. Its IUPAC name is 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one
PubChem CID133303824
Molecular FormulaC17H14BrFN4O2
Molecular Weight405.23 g/mol
Exact Mass404.03
IUPAC Name4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCc2ccc(Oc3cccnc3)c(F)c2)c(Br)c1=O
InChIInChI=1S/C17H14BrFN4O2/c1-23-17(24)16(18)14(10-22-23)21-8-11-4-5-15(13(19)7-11)25-12-3-2-6-20-9-12/h2-7,9-10,21H,8H2,1H3
InChIKeySFNSCBULMYXSLM-UHFFFAOYSA-N
XLogP3.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-phenylpyridazin-3-one
CID 133274440
4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
CID 133303379
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303550
methyl 5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-2-methoxybenzoate
CID 133303243
4-bromo-2-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]pyridazin-3-one
CID 133303288
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 166189097
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(4-methylphenyl)tetrazol-5-amine
CID 133274465
4-bromo-5-[[3-[[ethyl(methyl)amino]methyl]phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303737
4-bromo-2-methyl-5-[[3-(pyrazol-1-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303721
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]cyclopropanamine
CID 43283717
methyl 6-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]pyridazine-3-carboxylate
CID 133274466

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one (CID 133303824) is 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one is Cn1ncc(NCc2ccc(Oc3cccnc3)c(F)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one?
The InChIKey is SFNSCBULMYXSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O2/c1-23-17(24)16(18)14(10-22-23)21-8-11-4-5-15(13(19)7-11)25-12-3-2-6-20-9-12/h2-7,9-10,21H,8H2,1H3.
What are the key properties of 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one has a molecular weight of 405.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).