[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C92H88F15N19O7S5 — CID 157325567

About [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 157325567) has the molecular formula C92H88F15N19O7S5 and a molecular weight of 2017.15 g/mol. Its IUPAC name is [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 157325567
• Molecular Formula: C92H88F15N19O7S5
• Molecular Weight: 2017.15 g/mol
• Exact Mass: 2015.55
• IUPAC Name: [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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(C1CC(C)(OC)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cn(C)cn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1ncn(C)n1)N(CCF)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1
• InChI: InChI=1S/C35H36F4N6O3S.C29H26F6N6O2S2.C28H26F5N7O2S2/c1-33(48-3)18-28(19-33)45(49(4,47)31-12-14-43(2)42-31)27-8-5-23-16-30-22(21-41-44(30)26-9-6-25(36)7-10-26)17-34(23,20-27)32(46)29-15-24(11-13-40-29)35(37,38)39;1-39-15-25(37-16-39)45(2,43)40(14-24(31)32)21-6-3-18-9-22-17(12-38-41(22)20-7-4-19(30)5-8-20)10-28(18,11-21)26(42)27-36-13-23(44-27)29(33,34)35;1-38-16-35-26(37-38)44(2,42)39(10-9-29)21-6-3-18-11-22-17(14-36-40(22)20-7-4-19(30)5-8-20)12-27(18,13-21)24(41)25-34-15-23(43-25)28(31,32)33/h6-7,9-16,21,27-28H,4-5,8,17-20H2,1-3H3;4-5,7-9,12-13,15-16,21,24H,2-3,6,10-11,14H2,1H3;4-5,7-8,11,14-16,21H,2-3,6,9-10,12-13H2,1H3/t27-,28?,33?,34-,49?;21-,28-,45?;21-,27-,44?/m000/s1
• InChIKey: BERFHJZRXXUFHK-LFFFUSEVSA-N
• XLogP: 16.86
• TPSA: 279.85 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.15
LogP ≤ 5	16.86
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-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 157325567) is [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]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(C1CC(C)(OC)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cn(C)cn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1ncn(C)n1)N(CCF)[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-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is BERFHJZRXXUFHK-LFFFUSEVSA-N. The full InChI is InChI=1S/C35H36F4N6O3S.C29H26F6N6O2S2.C28H26F5N7O2S2/c1-33(48-3)18-28(19-33)45(49(4,47)31-12-14-43(2)42-31)27-8-5-23-16-30-22(21-41-44(30)26-9-6-25(36)7-10-26)17-34(23,20-27)32(46)29-15-24(11-13-40-29)35(37,38)39;1-39-15-25(37-16-39)45(2,43)40(14-24(31)32)21-6-3-18-9-22-17(12-38-41(22)20-7-4-19(30)5-8-20)10-28(18,11-21)26(42)27-36-13-23(44-27)29(33,34)35;1-38-16-35-26(37-38)44(2,42)39(10-9-29)21-6-3-18-11-22-17(14-36-40(22)20-7-4-19(30)5-8-20)12-27(18,13-21)24(41)25-34-15-23(43-25)28(31,32)33/h6-7,9-16,21,27-28H,4-5,8,17-20H2,1-3H3;4-5,7-9,12-13,15-16,21,24H,2-3,6,10-11,14H2,1H3;4-5,7-8,11,14-16,21H,2-3,6,9-10,12-13H2,1H3/t27-,28?,33?,34-,49?;21-,28-,45?;21-,27-,44?/m000/s1.

What are the key properties of [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 2017.15 g/mol, XLogP of 16.86, 24 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylimidazol-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-[2-fluoroethyl-[methylidene-(1-methyl-1,2,4-triazol-3-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-[(3-methoxy-3-methylcyclobutyl)-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 157325567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).