[(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
C121H123F7N24O8S6 — CID 159955630
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESC=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.C=S(=O)(c1cnn(CC)c1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C32H32F4N6O2S.C32H33FN6O2S.C30H31FN6O2S2.C27H27FN6O2S2/c1-4-40-20-27(19-38-40)45(3,44)41(5-2)26-9-6-22-15-29-21(18-39-42(29)25-10-7-24(33)8-11-25)16-31(22,17-26)30(43)28-14-23(12-13-37-28)32(34,35)36;1-37-20-28(19-35-37)42(3,41)38(2)27-10-7-24-14-30-23(18-36-39(30)26-11-8-25(33)9-12-26)15-32(24,16-27)31(40)29-13-6-22(17-34-29)21-4-5-21;1-35-18-25(16-33-35)41(3,39)36(2)24-9-6-21-12-26-20(15-34-37(26)23-10-7-22(31)8-11-23)13-30(21,14-24)28(38)29-32-17-27(40-29)19-4-5-19;1-32-17-23(16-30-32)38(3,36)33(2)22-7-4-19-12-24-18(15-31-34(24)21-8-5-20(28)6-9-21)13-27(19,14-22)25(35)26-29-10-11-37-26/h7-8,10-15,18-20,26H,3-6,9,16-17H2,1-2H3;6,8-9,11-14,17-21,27H,3-5,7,10,15-16H2,1-2H3;7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3;5-6,8-12,15-17,22H,3-4,7,13-14H2,1-2H3/t26-,31-,45?;27-,32-,42?;24-,30-,41?;22-,27-,38?/m0000/s1
InChIKeyOCRFDVUKZDDXNL-HUMVIPCISA-N
MW2366.86 g/mol
LogP20.26
Rot. Bonds28
About [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
[(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 159955630) has the molecular formula C121H123F7N24O8S6 and a molecular weight of 2366.86 g/mol. Its IUPAC name is [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone.
Molecular Properties
| Compound Name | [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone |
|---|---|
| PubChem CID | 159955630 |
| Molecular Formula | C121H123F7N24O8S6 |
| Molecular Weight | 2366.86 g/mol |
| Exact Mass | 2364.82 |
| IUPAC Name | [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone |
| SMILES | C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.C=S(=O)(c1cnn(CC)c1)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/C32H32F4N6O2S.C32H33FN6O2S.C30H31FN6O2S2.C27H27FN6O2S2/c1-4-40-20-27(19-38-40)45(3,44)41(5-2)26-9-6-22-15-29-21(18-39-42(29)25-10-7-24(33)8-11-25)16-31(22,17-26)30(43)28-14-23(12-13-37-28)32(34,35)36;1-37-20-28(19-35-37)42(3,41)38(2)27-10-7-24-14-30-23(18-36-39(30)26-11-8-25(33)9-12-26)15-32(24,16-27)31(40)29-13-6-22(17-34-29)21-4-5-21;1-35-18-25(16-33-35)41(3,39)36(2)24-9-6-21-12-26-20(15-34-37(26)23-10-7-22(31)8-11-23)13-30(21,14-24)28(38)29-32-17-27(40-29)19-4-5-19;1-32-17-23(16-30-32)38(3,36)33(2)22-7-4-19-12-24-18(15-31-34(24)21-8-5-20(28)6-9-21)13-27(19,14-22)25(35)26-29-10-11-37-26/h7-8,10-15,18-20,26H,3-6,9,16-17H2,1-2H3;6,8-9,11-14,17-21,27H,3-5,7,10,15-16H2,1-2H3;7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3;5-6,8-12,15-17,22H,3-4,7,13-14H2,1-2H3/t26-,31-,45?;27-,32-,42?;24-,30-,41?;22-,27-,38?/m0000/s1 |
| InChIKey | OCRFDVUKZDDXNL-HUMVIPCISA-N |
| XLogP | 20.26 |
| TPSA | 343.64 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 166 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2366.86 |
| LogP ≤ 5 | 20.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
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-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 159955630) is [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone is C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(C3CC3)cn2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1.C=S(=O)(c1cnn(C)c1)N(C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2nccs2)C1.C=S(=O)(c1cnn(CC)c1)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-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is OCRFDVUKZDDXNL-HUMVIPCISA-N. The full InChI is InChI=1S/C32H32F4N6O2S.C32H33FN6O2S.C30H31FN6O2S2.C27H27FN6O2S2/c1-4-40-20-27(19-38-40)45(3,44)41(5-2)26-9-6-22-15-29-21(18-39-42(29)25-10-7-24(33)8-11-25)16-31(22,17-26)30(43)28-14-23(12-13-37-28)32(34,35)36;1-37-20-28(19-35-37)42(3,41)38(2)27-10-7-24-14-30-23(18-36-39(30)26-11-8-25(33)9-12-26)15-32(24,16-27)31(40)29-13-6-22(17-34-29)21-4-5-21;1-35-18-25(16-33-35)41(3,39)36(2)24-9-6-21-12-26-20(15-34-37(26)23-10-7-22(31)8-11-23)13-30(21,14-24)28(38)29-32-17-27(40-29)19-4-5-19;1-32-17-23(16-30-32)38(3,36)33(2)22-7-4-19-12-24-18(15-31-34(24)21-8-5-20(28)6-9-21)13-27(19,14-22)25(35)26-29-10-11-37-26/h7-8,10-15,18-20,26H,3-6,9,16-17H2,1-2H3;6,8-9,11-14,17-21,27H,3-5,7,10,15-16H2,1-2H3;7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3;5-6,8-12,15-17,22H,3-4,7,13-14H2,1-2H3/t26-,31-,45?;27-,32-,42?;24-,30-,41?;22-,27-,38?/m0000/s1.
What are the key properties of [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 2366.86 g/mol, XLogP of 20.26, 28 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-[ethyl-[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 159955630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159955630 — identifiers, structure, computed properties (public domain)
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