4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one

C₂₈H₃₅FN₄O₂ — CID 154987910

About 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one

4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 154987910) has the molecular formula C₂₈H₃₅FN₄O₂ and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one
• PubChem CID: 154987910
• Molecular Formula: C₂₈H₃₅FN₄O₂
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.27
• IUPAC Name: 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one
• SMILES: CCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc(F)c(-c4ccn(C)c(=O)c4)cc3O)nn2)C1
• InChI: InChI=1S/C28H35FN4O2/c1-5-12-28(2)13-7-6-8-20(18-28)33(4)26-10-9-24(30-31-26)22-16-23(29)21(17-25(22)34)19-11-14-32(3)27(35)15-19/h9-11,14-17,20,34H,5-8,12-13,18H2,1-4H3/t20-,28+/m0/s1
• InChIKey: JDNMKDJARCEYJS-WTYVLRPYSA-N
• XLogP: 5.93
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?

The IUPAC name of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one (CID 154987910) is 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one.

What is the SMILES notation for 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?

The canonical SMILES for 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one is CCC[C@]1(C)CCCC[C@H](N(C)c2ccc(-c3cc(F)c(-c4ccn(C)c(=O)c4)cc3O)nn2)C1.

What is the InChIKey of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?

The InChIKey is JDNMKDJARCEYJS-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-5-12-28(2)13-7-6-8-20(18-28)33(4)26-10-9-24(30-31-26)22-16-23(29)21(17-25(22)34)19-11-14-32(3)27(35)15-19/h9-11,14-17,20,34H,5-8,12-13,18H2,1-4H3/t20-,28+/m0/s1.

What are the key properties of 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one?

4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 478.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-5-hydroxy-4-[6-[methyl-[(1S,3R)-3-methyl-3-propylcycloheptyl]amino]pyridazin-3-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 154987910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154987910 — identifiers, structure, computed properties (public domain)

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