[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

C129H127F7N20O8S4 — CID 159686415

About [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 159686415) has the molecular formula C129H127F7N20O8S4 and a molecular weight of 2346.82 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
• PubChem CID: 159686415
• Molecular Formula: C129H127F7N20O8S4
• Molecular Weight: 2346.82 g/mol
• Exact Mass: 2344.89
• IUPAC Name: [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1ccc(C(F)(F)F)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.C=S(=O)(c1ccccc1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cnn(C)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.C=S(=O)(c1cnn(CC)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1
• InChI: InChI=1S/C33H30F4N4O2S.C33H31FN4O2S.C32H33FN6O2S.C31H33FN6O2S/c1-21-14-15-38-29(16-21)31(42)32-18-22-20-39-41(26-10-7-25(34)8-11-26)30(22)17-24(32)4-9-27(19-32)40(2)44(3,43)28-12-5-23(6-13-28)33(35,36)37;1-41(40,29-7-3-2-4-8-29)38(27-16-17-27)28-13-10-24-19-31-23(22-36-37(31)26-14-11-25(34)12-15-26)20-33(24,21-28)32(39)30-9-5-6-18-35-30;1-21-12-13-34-29(14-21)31(40)32-16-22-18-36-38(25-8-5-24(33)6-9-25)30(22)15-23(32)4-7-27(17-32)39(26-10-11-26)42(3,41)28-19-35-37(2)20-28;1-5-37-20-27(19-34-37)41(4,40)36(3)26-9-6-23-15-29-22(18-35-38(29)25-10-7-24(32)8-11-25)16-31(23,17-26)30(39)28-14-21(2)12-13-33-28/h5-8,10-17,20,27H,3-4,9,18-19H2,1-2H3;2-9,11-12,14-15,18-19,22,27-28H,1,10,13,16-17,20-21H2;5-6,8-9,12-15,18-20,26-27H,3-4,7,10-11,16-17H2,1-2H3;7-8,10-15,18-20,26H,4-6,9,16-17H2,1-3H3/t27-,32-,44?;28-,33-,41?;27-,32-,42?;26-,31-,41?/m0000/s1
• InChIKey: MVVYCVVOCZSFCS-YKQMAMCUSA-N
• XLogP: 22.52
• TPSA: 308.00 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.82
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 159686415) is [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-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-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is C=S(=O)(c1ccc(C(F)(F)F)cc1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.C=S(=O)(c1ccccc1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1.C=S(=O)(c1cnn(C)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.C=S(=O)(c1cnn(CC)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.

What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

The InChIKey is MVVYCVVOCZSFCS-YKQMAMCUSA-N. The full InChI is InChI=1S/C33H30F4N4O2S.C33H31FN4O2S.C32H33FN6O2S.C31H33FN6O2S/c1-21-14-15-38-29(16-21)31(42)32-18-22-20-39-41(26-10-7-25(34)8-11-26)30(22)17-24(32)4-9-27(19-32)40(2)44(3,43)28-12-5-23(6-13-28)33(35,36)37;1-41(40,29-7-3-2-4-8-29)38(27-16-17-27)28-13-10-24-19-31-23(22-36-37(31)26-14-11-25(34)12-15-26)20-33(24,21-28)32(39)30-9-5-6-18-35-30;1-21-12-13-34-29(14-21)31(40)32-16-22-18-36-38(25-8-5-24(33)6-9-25)30(22)15-23(32)4-7-27(17-32)39(26-10-11-26)42(3,41)28-19-35-37(2)20-28;1-5-37-20-27(19-34-37)41(4,40)36(3)26-9-6-23-15-29-22(18-35-38(29)25-10-7-24(32)8-11-25)16-31(23,17-26)30(39)28-14-21(2)12-13-33-28/h5-8,10-17,20,27H,3-4,9,18-19H2,1-2H3;2-9,11-12,14-15,18-19,22,27-28H,1,10,13,16-17,20-21H2;5-6,8-9,12-15,18-20,26-27H,3-4,7,10-11,16-17H2,1-2H3;7-8,10-15,18-20,26H,4-6,9,16-17H2,1-3H3/t27-,32-,44?;28-,33-,41?;27-,32-,42?;26-,31-,41?/m0000/s1.

What are the key properties of [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?

[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 2346.82 g/mol, XLogP of 22.52, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(1-ethylpyrazol-4-yl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 159686415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).