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

C26H24F3N5O3 — CID 70270905

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

6-cyclopropyl-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 70270905) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 6-cyclopropyl-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-cyclopropyl-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• PubChem CID: 70270905
• Molecular Formula: C26H24F3N5O3
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.18
• IUPAC Name: 6-cyclopropyl-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(C3CC3)nn([C@@H](CO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H24F3N5O3/c1-14-11-33(13-30-14)22-6-5-17(9-24(22)37-2)31-21-10-20(15-3-4-15)32-34(26(21)36)23(12-35)16-7-18(27)25(29)19(28)8-16/h5-11,13,15,23,31,35H,3-4,12H2,1-2H3/t23-/m0/s1
• InChIKey: XCLQDSIMRXXSCL-QHCPKHFHSA-N
• XLogP: 4.37
• 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	511.50
LogP ≤ 5	4.37
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-cyclopropyl-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-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) is 6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)nn([C@@H](CO)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 6-cyclopropyl-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 XCLQDSIMRXXSCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-14-11-33(13-30-14)22-6-5-17(9-24(22)37-2)31-21-10-20(15-3-4-15)32-34(26(21)36)23(12-35)16-7-18(27)25(29)19(28)8-16/h5-11,13,15,23,31,35H,3-4,12H2,1-2H3/t23-/m0/s1.

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

6-cyclopropyl-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 511.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-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 70270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).