[(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C94H92F12N18O7S4 — CID 160993061

About [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 160993061) has the molecular formula C94H92F12N18O7S4 and a molecular weight of 1942.13 g/mol. Its IUPAC name is [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 160993061
• Molecular Formula: C94H92F12N18O7S4
• Molecular Weight: 1942.13 g/mol
• Exact Mass: 1940.61
• IUPAC Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: C=S(=O)(c1ccn(C)n1)N(C1COC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(CC(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)(c1cn(C)cn1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/C32H30F4N6O3S.C31H32F4N6O2S2.C31H30F4N6O2S/c1-40-12-10-29(39-40)46(2,44)42(26-18-45-19-26)25-6-3-21-14-28-20(17-38-41(28)24-7-4-23(33)5-8-24)15-31(21,16-25)30(43)27-13-22(9-11-37-27)32(34,35)36;1-19(2)18-40(45(4,43)27-11-12-39(3)38-27)24-8-5-21-13-25-20(16-37-41(25)23-9-6-22(32)7-10-23)14-30(21,15-24)28(42)29-36-17-26(44-29)31(33,34)35;1-4-40(44(3,43)28-18-39(2)19-37-28)25-8-5-21-14-27-20(17-38-41(27)24-9-6-23(32)7-10-24)15-30(21,16-25)29(42)26-13-22(11-12-36-26)31(33,34)35/h4-5,7-14,17,25-26H,2-3,6,15-16,18-19H2,1H3;6-7,9-13,16-17,19,24H,4-5,8,14-15,18H2,1-3H3;6-7,9-14,17-19,25H,3-5,8,15-16H2,1-2H3/t25-,31-,46?;24-,30-,45?;25-,30-,44?/m000/s1
• InChIKey: TUWWGNLHZRZHAP-YNJQBIRESA-N
• XLogP: 16.67
• TPSA: 266.96 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.13
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 160993061) is [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(c1ccn(C)n1)N(C1COC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(CC(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)(c1cn(C)cn1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.

What is the InChIKey of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is TUWWGNLHZRZHAP-YNJQBIRESA-N. The full InChI is InChI=1S/C32H30F4N6O3S.C31H32F4N6O2S2.C31H30F4N6O2S/c1-40-12-10-29(39-40)46(2,44)42(26-18-45-19-26)25-6-3-21-14-28-20(17-38-41(28)24-7-4-23(33)5-8-24)15-31(21,16-25)30(43)27-13-22(9-11-37-27)32(34,35)36;1-19(2)18-40(45(4,43)27-11-12-39(3)38-27)24-8-5-21-13-25-20(16-37-41(25)23-9-6-22(32)7-10-23)14-30(21,15-24)28(42)29-36-17-26(44-29)31(33,34)35;1-4-40(44(3,43)28-18-39(2)19-37-28)25-8-5-21-14-27-20(17-38-41(27)24-9-6-23(32)7-10-24)15-30(21,16-25)29(42)26-13-22(11-12-36-26)31(33,34)35/h4-5,7-14,17,25-26H,2-3,6,15-16,18-19H2,1H3;6-7,9-13,16-17,19,24H,4-5,8,14-15,18H2,1-3H3;6-7,9-14,17-19,25H,3-5,8,15-16H2,1-2H3/t25-,31-,46?;24-,30-,45?;25-,30-,44?/m000/s1.

What are the key properties of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1942.13 g/mol, XLogP of 16.67, 22 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(2-methylpropyl)amino]-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]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 160993061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).