[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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

C94H91F14N19O7S5 — CID 157386797

About [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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 157386797) has the molecular formula C94H91F14N19O7S5 and a molecular weight of 2025.19 g/mol. Its IUPAC name is [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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: 157386797
• Molecular Formula: C94H91F14N19O7S5
• Molecular Weight: 2025.19 g/mol
• Exact Mass: 2023.57
• IUPAC Name: [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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(C1CC(C)(O)C1)[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(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ncn(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
• InChI: InChI=1S/C33H30F6N6O2S.C32H32F4N6O3S2.C29H29F4N7O2S2/c1-43-18-29(41-19-43)48(2,47)45(26-15-32(35,36)16-26)25-6-3-21-12-28-20(17-42-44(28)24-7-4-23(34)5-8-24)13-31(21,14-25)30(46)27-11-22(9-10-40-27)33(37,38)39;1-30(44)14-24(15-30)42(47(3,45)27-10-11-40(2)39-27)23-7-4-20-12-25-19(17-38-41(25)22-8-5-21(33)6-9-22)13-31(20,16-23)28(43)29-37-18-26(46-29)32(34,35)36;1-17(2)40(44(4,42)27-35-16-38(3)37-27)22-8-5-19-11-23-18(14-36-39(23)21-9-6-20(30)7-10-21)12-28(19,13-22)25(41)26-34-15-24(43-26)29(31,32)33/h4-5,7-12,17-19,25-26H,2-3,6,13-16H2,1H3;5-6,8-12,17-18,23-24,44H,3-4,7,13-16H2,1-2H3;6-7,9-11,14-17,22H,4-5,8,12-13H2,1-3H3/t25-,31-,48?;23-,24?,30?,31-,47?;22-,28-,44?/m000/s1
• InChIKey: BLNLVVXCWWMQSP-ASCMFPCVSA-N
• XLogP: 17.17
• TPSA: 290.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.19
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	1
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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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 157386797) is [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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(C1CC(C)(O)C1)[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(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ncn(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.

What is the InChIKey of [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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 BLNLVVXCWWMQSP-ASCMFPCVSA-N. The full InChI is InChI=1S/C33H30F6N6O2S.C32H32F4N6O3S2.C29H29F4N7O2S2/c1-43-18-29(41-19-43)48(2,47)45(26-15-32(35,36)16-26)25-6-3-21-12-28-20(17-42-44(28)24-7-4-23(34)5-8-24)13-31(21,14-25)30(46)27-11-22(9-10-40-27)33(37,38)39;1-30(44)14-24(15-30)42(47(3,45)27-10-11-40(2)39-27)23-7-4-20-12-25-19(17-38-41(25)22-8-5-21(33)6-9-22)13-31(20,16-23)28(43)29-37-18-26(46-29)32(34,35)36;1-17(2)40(44(4,42)27-35-16-38(3)37-27)22-8-5-19-11-23-18(14-36-39(23)21-9-6-20(30)7-10-21)12-28(19,13-22)25(41)26-34-15-24(43-26)29(31,32)33/h4-5,7-12,17-19,25-26H,2-3,6,13-16H2,1H3;5-6,8-12,17-18,23-24,44H,3-4,7,13-16H2,1-2H3;6-7,9-11,14-17,22H,4-5,8,12-13H2,1-3H3/t25-,31-,48?;23-,24?,30?,31-,47?;22-,28-,44?/m000/s1.

What are the key properties of [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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 2025.19 g/mol, XLogP of 17.17, 21 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[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-[(3-hydroxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-methyl-1,2,4-triazol-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 157386797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).