methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate

C29H31F2N5O3 — CID 58295196

About methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate

methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate (PubChem CID 58295196) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate
• PubChem CID: 58295196
• Molecular Formula: C29H31F2N5O3
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate
• SMILES: COC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
• InChI: InChI=1S/C29H31F2N5O3/c1-39-29(38)36-16-15-34(14-6-9-26(36)20-7-3-2-4-8-20)28(37)24-19-35(27-10-5-13-32-33-27)18-23(24)22-12-11-21(30)17-25(22)31/h2-5,7-8,10-13,17,23-24,26H,6,9,14-16,18-19H2,1H3/t23-,24+,26?/m0/s1
• InChIKey: UVHFSGGZSFTHII-GPTJOGTASA-N
• XLogP: 4.41
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate?

The IUPAC name of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate (CID 58295196) is methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate.

What is the SMILES notation for methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate?

The canonical SMILES for methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate is COC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1.

What is the InChIKey of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate?

The InChIKey is UVHFSGGZSFTHII-GPTJOGTASA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-39-29(38)36-16-15-34(14-6-9-26(36)20-7-3-2-4-8-20)28(37)24-19-35(27-10-5-13-32-33-27)18-23(24)22-12-11-21(30)17-25(22)31/h2-5,7-8,10-13,17,23-24,26H,6,9,14-16,18-19H2,1H3/t23-,24+,26?/m0/s1.

What are the key properties of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate?

methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 58295196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).