[(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C₉₀H₈₇F₁₂N₁₉O₆S₆ — CID 157475539

About [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

[(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 157475539) has the molecular formula C₉₀H₈₇F₁₂N₁₉O₆S₆ and a molecular weight of 1951.19 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• PubChem CID: 157475539
• Molecular Formula: C₉₀H₈₇F₁₂N₁₉O₆S₆
• Molecular Weight: 1951.19 g/mol
• Exact Mass: 1949.52
• IUPAC Name: [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
• SMILES: C=S(=O)(c1ccn(C)n1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cnn(C)c1)N(CC1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cnn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1
• InChI: InChI=1S/C31H30F4N6O2S2.C30H30F4N6O2S2.C29H27F4N7O2S2/c1-39-18-25(15-37-39)45(2,43)40(17-19-3-4-19)24-8-5-21-11-26-20(14-38-41(26)23-9-6-22(32)7-10-23)12-30(21,13-24)28(42)29-36-16-27(44-29)31(33,34)35;1-18(2)40(44(4,42)26-11-12-38(3)37-26)23-8-5-20-13-24-19(16-36-39(24)22-9-6-21(31)7-10-22)14-29(20,15-23)27(41)28-35-17-25(43-28)30(32,33)34;1-38-35-16-25(37-38)44(2,42)40(21-9-10-21)22-6-3-18-11-23-17(14-36-39(23)20-7-4-19(30)5-8-20)12-28(18,13-22)26(41)27-34-15-24(43-27)29(31,32)33/h6-7,9-11,14-16,18-19,24H,2-5,8,12-13,17H2,1H3;6-7,9-13,16-18,23H,4-5,8,14-15H2,1-3H3;4-5,7-8,11,14-16,21-22H,2-3,6,9-10,12-13H2,1H3/t24-,30-,45?;23-,29-,44?;22-,28-,44?/m000/s1
• InChIKey: BVNVCUYDPMTCFM-MXIZUOMWSA-N
• XLogP: 17.10
• TPSA: 270.62 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.19
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 157475539) is [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-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 [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is C=S(=O)(c1ccn(C)n1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cnn(C)c1)N(CC1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cnn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.

What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

The InChIKey is BVNVCUYDPMTCFM-MXIZUOMWSA-N. The full InChI is InChI=1S/C31H30F4N6O2S2.C30H30F4N6O2S2.C29H27F4N7O2S2/c1-39-18-25(15-37-39)45(2,43)40(17-19-3-4-19)24-8-5-21-11-26-20(14-38-41(26)23-9-6-22(32)7-10-23)12-30(21,13-24)28(42)29-36-16-27(44-29)31(33,34)35;1-18(2)40(44(4,42)26-11-12-38(3)37-26)23-8-5-20-13-24-19(16-36-39(24)22-9-6-21(31)7-10-22)14-29(20,15-23)27(41)28-35-17-25(43-28)30(32,33)34;1-38-35-16-25(37-38)44(2,42)40(21-9-10-21)22-6-3-18-11-23-17(14-36-39(23)20-7-4-19(30)5-8-20)12-28(18,13-22)26(41)27-34-15-24(43-27)29(31,32)33/h6-7,9-11,14-16,18-19,24H,2-5,8,12-13,17H2,1H3;6-7,9-13,16-18,23H,4-5,8,14-15H2,1-3H3;4-5,7-8,11,14-16,21-22H,2-3,6,9-10,12-13H2,1H3/t24-,30-,45?;23-,29-,44?;22-,28-,44?/m000/s1.

What are the key properties of [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?

[(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 1951.19 g/mol, XLogP of 17.10, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[cyclopropyl-[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 157475539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157475539 — identifiers, structure, computed properties (public domain)

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