4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

C22H19BrFN5O2 — CID 70269858

IUPAC4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
SMILESCOc1cc(Nc2cnn(Cc3ccc(F)cc3)c(=O)c2Br)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H19BrFN5O2/c1-14-11-28(13-25-14)19-8-7-17(9-20(19)31-2)27-18-10-26-29(22(30)21(18)23)12-15-3-5-16(24)6-4-15/h3-11,13,27H,12H2,1-2H3
InChIKeyFFCCAQFPXVSYKP-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.44
Rot. Bonds6

About 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 70269858) has the molecular formula C22H19BrFN5O2 and a molecular weight of 484.33 g/mol. Its IUPAC name is 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
PubChem CID70269858
Molecular FormulaC22H19BrFN5O2
Molecular Weight484.33 g/mol
Exact Mass483.07
IUPAC Name4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
SMILESCOc1cc(Nc2cnn(Cc3ccc(F)cc3)c(=O)c2Br)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H19BrFN5O2/c1-14-11-28(13-25-14)19-8-7-17(9-20(19)31-2)27-18-10-26-29(22(30)21(18)23)12-15-3-5-16(24)6-4-15/h3-11,13,27H,12H2,1-2H3
InChIKeyFFCCAQFPXVSYKP-UHFFFAOYSA-N
XLogP4.44
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
CID 70271568
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70271213
1-benzyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[4,5-c]pyridin-4-amine
CID 178075767
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370
methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
CID 46216604
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068
5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271455
1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271930
1-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855699
6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70268868
1-benzyl-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3H-imidazo[4,5-c]pyridin-2-one
CID 178075746

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (CID 70269858) is 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is COc1cc(Nc2cnn(Cc3ccc(F)cc3)c(=O)c2Br)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The InChIKey is FFCCAQFPXVSYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN5O2/c1-14-11-28(13-25-14)19-8-7-17(9-20(19)31-2)27-18-10-26-29(22(30)21(18)23)12-15-3-5-16(24)6-4-15/h3-11,13,27H,12H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one has a molecular weight of 484.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is sourced from PubChem (CID 70269858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).