6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one

C34H36FN5O4 — CID 58540408

About 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one

6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one (PubChem CID 58540408) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one
• PubChem CID: 58540408
• Molecular Formula: C34H36FN5O4
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.28
• IUPAC Name: 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one
• SMILES: Cn1nc(-c2cccc(CC(=O)c3ccc(C(C)(C)C)cc3)c2CF)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C34H36FN5O4/c1-34(2,3)25-11-8-22(9-12-25)30(41)18-23-6-5-7-26(27(23)20-35)28-19-29(33(43)39(4)38-28)37-31-13-10-24(21-36-31)32(42)40-14-16-44-17-15-40/h5-13,19,21H,14-18,20H2,1-4H3,(H,36,37)
• InChIKey: XUAQAVHYIVJGGH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one?

The IUPAC name of 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one (CID 58540408) is 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one.

What is the SMILES notation for 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one?

The canonical SMILES for 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one is Cn1nc(-c2cccc(CC(=O)c3ccc(C(C)(C)C)cc3)c2CF)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one?

The InChIKey is XUAQAVHYIVJGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-34(2,3)25-11-8-22(9-12-25)30(41)18-23-6-5-7-26(27(23)20-35)28-19-29(33(43)39(4)38-28)37-31-13-10-24(21-36-31)32(42)40-14-16-44-17-15-40/h5-13,19,21H,14-18,20H2,1-4H3,(H,36,37).

What are the key properties of 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one?

6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one has a molecular weight of 597.69 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one is sourced from PubChem (CID 58540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).