[(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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C117H116F10N24O8S7 — CID 162217987

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-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)-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-(trifluoromethyl)-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)c2ncc(C(F)(F)F)s2)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.C30H31FN6O2S2.C28H26F4N6O2S2.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;1-35-18-25(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;1-36-16-22(14-34-36)42(3,40)37(2)21-7-4-18-10-23-17(13-35-38(23)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-33-15-24(41-26)28(30,31)32;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;7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3;5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3;5-6,8-12,15-17,22H,3-4,7,13-14H2,1-2H3/t26-,31-,45?;24-,30-,41?;21-,27-,42?;22-,27-,38?/m0000/s1
InChIKeyZTSQRFLOKJYPIP-COECKFEFSA-N
MW2400.82 g/mol
LogP20.47
Rot. Bonds27

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-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)-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-(trifluoromethyl)-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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 162217987) has the molecular formula C117H116F10N24O8S7 and a molecular weight of 2400.82 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-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)-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-(trifluoromethyl)-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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
PubChem CID162217987
Molecular FormulaC117H116F10N24O8S7
Molecular Weight2400.82 g/mol
Exact Mass2398.73
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-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)-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-(trifluoromethyl)-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)c2ncc(C(F)(F)F)s2)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.C30H31FN6O2S2.C28H26F4N6O2S2.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;1-35-18-25(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;1-36-16-22(14-34-36)42(3,40)37(2)21-7-4-18-10-23-17(13-35-38(23)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-33-15-24(41-26)28(30,31)32;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;7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3;5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3;5-6,8-12,15-17,22H,3-4,7,13-14H2,1-2H3/t26-,31-,45?;24-,30-,41?;21-,27-,42?;22-,27-,38?/m0000/s1
InChIKeyZTSQRFLOKJYPIP-COECKFEFSA-N
XLogP20.47
TPSA343.64 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002400.82
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone with MolForge

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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-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)-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-(trifluoromethyl)-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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 162217987) 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-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)-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-(trifluoromethyl)-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-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)-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-(trifluoromethyl)-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-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)-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-(trifluoromethyl)-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)c2ncc(C(F)(F)F)s2)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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The InChIKey is ZTSQRFLOKJYPIP-COECKFEFSA-N. The full InChI is InChI=1S/C32H32F4N6O2S.C30H31FN6O2S2.C28H26F4N6O2S2.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;1-35-18-25(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;1-36-16-22(14-34-36)42(3,40)37(2)21-7-4-18-10-23-17(13-35-38(23)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-33-15-24(41-26)28(30,31)32;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;7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3;5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3;5-6,8-12,15-17,22H,3-4,7,13-14H2,1-2H3/t26-,31-,45?;24-,30-,41?;21-,27-,42?;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-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)-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-(trifluoromethyl)-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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 2400.82 g/mol, XLogP of 20.47, 27 rotatable bonds, 0 hydrogen bond donors, and 31 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-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)-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-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 162217987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).