[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone

C28H31F2N5O3S — CID 58295103

About [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone

[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone (PubChem CID 58295103) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone
• PubChem CID: 58295103
• Molecular Formula: C28H31F2N5O3S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.21
• IUPAC Name: [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone
• SMILES: CS(=O)(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
• InChI: InChI=1S/C28H31F2N5O3S/c1-39(37,38)35-16-15-33(14-6-9-26(35)20-7-3-2-4-8-20)28(36)24-19-34(27-10-5-13-31-32-27)18-23(24)22-12-11-21(29)17-25(22)30/h2-5,7-8,10-13,17,23-24,26H,6,9,14-16,18-19H2,1H3/t23-,24+,26?/m0/s1
• InChIKey: CXNRVYAYVKJTLO-GPTJOGTASA-N
• XLogP: 3.60
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone?

The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone (CID 58295103) is [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone.

What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone?

The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1.

What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone?

The InChIKey is CXNRVYAYVKJTLO-GPTJOGTASA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-39(37,38)35-16-15-33(14-6-9-26(35)20-7-3-2-4-8-20)28(36)24-19-34(27-10-5-13-31-32-27)18-23(24)22-12-11-21(29)17-25(22)30/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 [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone?

[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone has a molecular weight of 555.65 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-(4-methylsulfonyl-5-phenyl-1,4-diazocan-1-yl)methanone is sourced from PubChem (CID 58295103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).