[(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide

C122H115F16N25O10S4 — CID 161112028

IUPAC[(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide
SMILESC=S(=O)(c1ccn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(CC)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CCn1ncc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1ccnn1C
InChIInChI=1S/C33H32F4N6O2S.C31H30F4N6O2S.C29H27F4N7O3S.C29H26F4N6O3S/c1-3-41-20-28(19-39-41)46(2,45)43(26-10-11-26)27-7-4-22-15-30-21(18-40-42(30)25-8-5-24(34)6-9-25)16-32(22,17-27)31(44)29-14-23(12-13-38-29)33(35,36)37;1-4-40(44(3,43)28-12-14-39(2)38-28)25-8-5-21-16-27-20(19-37-41(27)24-9-6-23(32)7-10-24)17-30(21,18-25)29(42)26-15-22(11-13-36-26)31(33,34)35;1-3-39-35-17-26(37-39)44(42,43)38(2)23-7-4-19-13-25-18(16-36-40(25)22-8-5-21(30)6-9-22)14-28(19,15-23)27(41)24-12-20(10-11-34-24)29(31,32)33;1-37-26(10-12-35-37)43(41,42)38(2)23-6-3-19-14-25-18(17-36-39(25)22-7-4-21(30)5-8-22)15-28(19,16-23)27(40)24-13-20(9-11-34-24)29(31,32)33/h5-6,8-9,12-15,18-20,26-27H,2-4,7,10-11,16-17H2,1H3;6-7,9-16,19,25H,3-5,8,17-18H2,1-2H3;5-6,8-13,16-17,23H,3-4,7,14-15H2,1-2H3;4-5,7-14,17,23H,3,6,15-16H2,1-2H3/t27-,32-,46?;25-,30-,44?;2*23-,28-/m0000/s1
InChIKeyUJUWZSRJYSYCAK-OUTCTDKMSA-N
MW2523.66 g/mol
LogP21.25
Rot. Bonds28

About [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide

[(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide (PubChem CID 161112028) has the molecular formula C122H115F16N25O10S4 and a molecular weight of 2523.66 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name[(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide
PubChem CID161112028
Molecular FormulaC122H115F16N25O10S4
Molecular Weight2523.66 g/mol
Exact Mass2521.79
IUPAC Name[(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide
SMILESC=S(=O)(c1ccn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(CC)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CCn1ncc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1ccnn1C
InChIInChI=1S/C33H32F4N6O2S.C31H30F4N6O2S.C29H27F4N7O3S.C29H26F4N6O3S/c1-3-41-20-28(19-39-41)46(2,45)43(26-10-11-26)27-7-4-22-15-30-21(18-40-42(30)25-8-5-24(34)6-9-25)16-32(22,17-27)31(44)29-14-23(12-13-38-29)33(35,36)37;1-4-40(44(3,43)28-12-14-39(2)38-28)25-8-5-21-16-27-20(19-37-41(27)24-9-6-23(32)7-10-24)17-30(21,18-25)29(42)26-15-22(11-13-36-26)31(33,34)35;1-3-39-35-17-26(37-39)44(42,43)38(2)23-7-4-19-13-25-18(16-36-40(25)22-8-5-21(30)6-9-22)14-28(19,15-23)27(41)24-12-20(10-11-34-24)29(31,32)33;1-37-26(10-12-35-37)43(41,42)38(2)23-6-3-19-14-25-18(17-36-39(25)22-7-4-21(30)5-8-22)15-28(19,16-23)27(40)24-13-20(9-11-34-24)29(31,32)33/h5-6,8-9,12-15,18-20,26-27H,2-4,7,10-11,16-17H2,1H3;6-7,9-16,19,25H,3-5,8,17-18H2,1-2H3;5-6,8-13,16-17,23H,3-4,7,14-15H2,1-2H3;4-5,7-14,17,23H,3,6,15-16H2,1-2H3/t27-,32-,46?;25-,30-,44?;2*23-,28-/m0000/s1
InChIKeyUJUWZSRJYSYCAK-OUTCTDKMSA-N
XLogP21.25
TPSA390.67 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms177
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002523.66
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide?
The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide (CID 161112028) is [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide.
What is the SMILES notation for [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide?
The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide is C=S(=O)(c1ccn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1cnn(CC)c1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CCn1ncc(S(=O)(=O)N(C)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1ccnn1C.
What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide?
The InChIKey is UJUWZSRJYSYCAK-OUTCTDKMSA-N. The full InChI is InChI=1S/C33H32F4N6O2S.C31H30F4N6O2S.C29H27F4N7O3S.C29H26F4N6O3S/c1-3-41-20-28(19-39-41)46(2,45)43(26-10-11-26)27-7-4-22-15-30-21(18-40-42(30)25-8-5-24(34)6-9-25)16-32(22,17-27)31(44)29-14-23(12-13-38-29)33(35,36)37;1-4-40(44(3,43)28-12-14-39(2)38-28)25-8-5-21-16-27-20(19-37-41(27)24-9-6-23(32)7-10-24)17-30(21,18-25)29(42)26-15-22(11-13-36-26)31(33,34)35;1-3-39-35-17-26(37-39)44(42,43)38(2)23-7-4-19-13-25-18(16-36-40(25)22-8-5-21(30)6-9-22)14-28(19,15-23)27(41)24-12-20(10-11-34-24)29(31,32)33;1-37-26(10-12-35-37)43(41,42)38(2)23-6-3-19-14-25-18(17-36-39(25)22-7-4-21(30)5-8-22)15-28(19,16-23)27(40)24-13-20(9-11-34-24)29(31,32)33/h5-6,8-9,12-15,18-20,26-27H,2-4,7,10-11,16-17H2,1H3;6-7,9-16,19,25H,3-5,8,17-18H2,1-2H3;5-6,8-13,16-17,23H,3-4,7,14-15H2,1-2H3;4-5,7-14,17,23H,3,6,15-16H2,1-2H3/t27-,32-,46?;25-,30-,44?;2*23-,28-/m0000/s1.
What are the key properties of [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide?
[(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide has a molecular weight of 2523.66 g/mol, XLogP of 21.25, 28 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-[cyclopropyl-[(1-ethylpyrazol-4-yl)-methylidene-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)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N,2-dimethylpyrazole-3-sulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-ethyl-N-methyltriazole-4-sulfonamide is sourced from PubChem (CID 161112028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).