6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

C24H20F5N5O3 — CID 70269866

About 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 70269866) has the molecular formula C24H20F5N5O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• PubChem CID: 70269866
• Molecular Formula: C24H20F5N5O3
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.15
• IUPAC Name: 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• SMILES: COc1cc(Nc2cc(C(F)F)nn([C@@H](CO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H20F5N5O3/c1-12-9-33(11-30-12)19-4-3-14(7-21(19)37-2)31-18-8-17(23(28)29)32-34(24(18)36)20(10-35)13-5-15(25)22(27)16(26)6-13/h3-9,11,20,23,31,35H,10H2,1-2H3/t20-/m0/s1
• InChIKey: ZLFOCAMZSMMNKB-FQEVSTJZSA-N
• XLogP: 4.43
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The IUPAC name of 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) is 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

What is the SMILES notation for 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The canonical SMILES for 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is COc1cc(Nc2cc(C(F)F)nn([C@@H](CO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The InChIKey is ZLFOCAMZSMMNKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20F5N5O3/c1-12-9-33(11-30-12)19-4-3-14(7-21(19)37-2)31-18-8-17(23(28)29)32-34(24(18)36)20(10-35)13-5-15(25)22(27)16(26)6-13/h3-9,11,20,23,31,35H,10H2,1-2H3/t20-/m0/s1.

What are the key properties of 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one has a molecular weight of 521.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is sourced from PubChem (CID 70269866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).