[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C27H24F4N6O2S2 — CID 159623966

About [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 159623966) has the molecular formula C27H24F4N6O2S2 and a molecular weight of 604.66 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• PubChem CID: 159623966
• Molecular Formula: C27H24F4N6O2S2
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.13
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• SMILES: C=S(=O)(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)c1ncn(C)n1
• InChI: InChI=1S/C27H24F4N6O2S2/c1-36-15-33-25(35-36)41(2,39)14-16-3-4-18-9-21-17(12-34-37(21)20-7-5-19(28)6-8-20)11-26(18,10-16)23(38)24-32-13-22(40-24)27(29,30)31/h5-9,12-13,15-16H,2-4,10-11,14H2,1H3/t16?,26-,41?/m1/s1
• InChIKey: PDGRQJCMSWLUHT-GQWAGQMQSA-N
• XLogP: 5.00
• TPSA: 95.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 159623966) is [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is C=S(=O)(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)c1ncn(C)n1.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The InChIKey is PDGRQJCMSWLUHT-GQWAGQMQSA-N. The full InChI is InChI=1S/C27H24F4N6O2S2/c1-36-15-33-25(35-36)41(2,39)14-16-3-4-18-9-21-17(12-34-37(21)20-7-5-19(28)6-8-20)11-26(18,10-16)23(38)24-32-13-22(40-24)27(29,30)31/h5-9,12-13,15-16H,2-4,10-11,14H2,1H3/t16?,26-,41?/m1/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 604.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 159623966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).