[(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

C33H31F3N6O2S — CID 142455741

About [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

[(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 142455741) has the molecular formula C33H31F3N6O2S and a molecular weight of 632.71 g/mol. Its IUPAC name is [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
• PubChem CID: 142455741
• Molecular Formula: C33H31F3N6O2S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.22
• IUPAC Name: [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
• SMILES: C=C1C=S(=O)(c2cnn(C)c2)N([C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)CC1(F)F
• InChI: InChI=1S/C33H31F3N6O2S/c1-21-10-11-37-29(12-21)31(43)32-14-23-16-39-42(26-8-5-25(34)6-9-26)30(23)13-24(32)4-7-27(15-32)41-20-33(35,36)22(2)19-45(41,44)28-17-38-40(3)18-28/h5-6,8-13,16-19,27H,2,4,7,14-15,20H2,1,3H3/t27-,32-,45?/m0/s1
• InChIKey: ZVQNQMHOICSUGJ-ANFLOPHQSA-N
• XLogP: 5.38
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 142455741) is [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

What is the SMILES notation for [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is C=C1C=S(=O)(c2cnn(C)c2)N([C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)CC1(F)F.

What is the InChIKey of [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The InChIKey is ZVQNQMHOICSUGJ-ANFLOPHQSA-N. The full InChI is InChI=1S/C33H31F3N6O2S/c1-21-10-11-37-29(12-21)31(43)32-14-23-16-39-42(26-8-5-25(34)6-9-26)30(23)13-24(32)4-7-27(15-32)41-20-33(35,36)22(2)19-45(41,44)28-17-38-40(3)18-28/h5-6,8-13,16-19,27H,2,4,7,14-15,20H2,1,3H3/t27-,32-,45?/m0/s1.

What are the key properties of [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

[(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 632.71 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[4,4-difluoro-5-methylidene-1-(1-methylpyrazol-4-yl)-1-oxo-1λ6-thia-2-azacyclohex-6-en-2-yl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 142455741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).