6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

C27H28F3N5O2 — CID 70268868

IUPAC6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
SMILESCCCC(c1cc(F)ccc1C)n1nc(C(F)F)cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)c1=O
InChIInChI=1S/C27H28F3N5O2/c1-5-6-23(20-11-18(28)8-7-16(20)2)35-27(36)22(13-21(33-35)26(29)30)32-19-9-10-24(25(12-19)37-4)34-14-17(3)31-15-34/h7-15,23,26,32H,5-6H2,1-4H3
InChIKeyYXOSTLYTNPRLLK-UHFFFAOYSA-N
MW511.55 g/mol
LogP6.26
Rot. Bonds9

About 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 70268868) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

Molecular Properties

Compound Name6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
PubChem CID70268868
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
SMILESCCCC(c1cc(F)ccc1C)n1nc(C(F)F)cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)c1=O
InChIInChI=1S/C27H28F3N5O2/c1-5-6-23(20-11-18(28)8-7-16(20)2)35-27(36)22(13-21(33-35)26(29)30)32-19-9-10-24(25(12-19)37-4)34-14-17(3)31-15-34/h7-15,23,26,32H,5-6H2,1-4H3
InChIKeyYXOSTLYTNPRLLK-UHFFFAOYSA-N
XLogP6.26
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269866
6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70271213
6-cyclopropyl-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70270905
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]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269858
methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
CID 70271568
6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70271476
2-(5-fluoro-2-methylphenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 67414837
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
5-(difluoromethyl)-1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270767
5-cyclopropyl-1-[(1R)-1-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270238

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The IUPAC name of 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (CID 70268868) is 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.
What is the SMILES notation for 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The canonical SMILES for 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is CCCC(c1cc(F)ccc1C)n1nc(C(F)F)cc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)c1=O.
What is the InChIKey of 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
The InChIKey is YXOSTLYTNPRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-5-6-23(20-11-18(28)8-7-16(20)2)35-27(36)22(13-21(33-35)26(29)30)32-19-9-10-24(25(12-19)37-4)34-14-17(3)31-15-34/h7-15,23,26,32H,5-6H2,1-4H3.
What are the key properties of 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?
6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one has a molecular weight of 511.55 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-[1-(5-fluoro-2-methylphenyl)butyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is sourced from PubChem (CID 70268868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).