1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one

C24H23F8N3O2S2 — CID 157237939

About 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one

1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one (PubChem CID 157237939) has the molecular formula C24H23F8N3O2S2 and a molecular weight of 601.59 g/mol. Its IUPAC name is 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one
• PubChem CID: 157237939
• Molecular Formula: C24H23F8N3O2S2
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.11
• IUPAC Name: 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one
• SMILES: Cc1c(C(=O)CCCSC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(S(F)(F)(F)(F)F)cc4)C3)cc12
• InChI: InChI=1S/C24H23F8N3O2S2/c1-15-19(22(36)3-2-10-38-24(25,26)27)8-9-21-20(15)14-35(33-21)13-16-11-34(12-16)23(37)17-4-6-18(7-5-17)39(28,29,30,31)32/h4-9,14,16H,2-3,10-13H2,1H3
• InChIKey: AUWAZSNZATUURV-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one?

The IUPAC name of 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one (CID 157237939) is 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one.

What is the SMILES notation for 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one?

The canonical SMILES for 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one is Cc1c(C(=O)CCCSC(F)(F)F)ccc2nn(CC3CN(C(=O)c4ccc(S(F)(F)(F)(F)F)cc4)C3)cc12.

What is the InChIKey of 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one?

The InChIKey is AUWAZSNZATUURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F8N3O2S2/c1-15-19(22(36)3-2-10-38-24(25,26)27)8-9-21-20(15)14-35(33-21)13-16-11-34(12-16)23(37)17-4-6-18(7-5-17)39(28,29,30,31)32/h4-9,14,16H,2-3,10-13H2,1H3.

What are the key properties of 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one?

1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one has a molecular weight of 601.59 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one is sourced from PubChem (CID 157237939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).