[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane

C50H58F4N8O6S2Si — CID 158766114

IUPAC[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
SMILESCn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)n1.Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO[Si](C)(C)C(C)(C)C)C2)n1
InChIInChI=1S/C28H36F2N4O3SSi.C22H22F2N4O3S/c1-26(2,3)39(5,6)37-19-27-16-20-17-31-34(23-9-7-22(29)8-10-23)24(20)15-21(27)11-13-28(30,18-27)38(35,36)25-12-14-33(4)32-25;1-27-9-7-20(26-27)32(30,31)22(24)8-6-16-10-19-15(11-21(16,13-22)14-29)12-25-28(19)18-4-2-17(23)3-5-18/h7-10,12,14-15,17H,11,13,16,18-19H2,1-6H3;2-5,7,9-10,12,29H,6,8,11,13-14H2,1H3/t27-,28+;21-,22+/m11/s1
InChIKeyIPGXULXHAJRWQL-WAZFCNKASA-N
MW1035.28 g/mol
LogP9.00
Rot. Bonds10

About [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane

[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 158766114) has the molecular formula C50H58F4N8O6S2Si and a molecular weight of 1035.28 g/mol. Its IUPAC name is [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID158766114
Molecular FormulaC50H58F4N8O6S2Si
Molecular Weight1035.28 g/mol
Exact Mass1034.36
IUPAC Name[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
SMILESCn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)n1.Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO[Si](C)(C)C(C)(C)C)C2)n1
InChIInChI=1S/C28H36F2N4O3SSi.C22H22F2N4O3S/c1-26(2,3)39(5,6)37-19-27-16-20-17-31-34(23-9-7-22(29)8-10-23)24(20)15-21(27)11-13-28(30,18-27)38(35,36)25-12-14-33(4)32-25;1-27-9-7-20(26-27)32(30,31)22(24)8-6-16-10-19-15(11-21(16,13-22)14-29)12-25-28(19)18-4-2-17(23)3-5-18/h7-10,12,14-15,17H,11,13,16,18-19H2,1-6H3;2-5,7,9-10,12,29H,6,8,11,13-14H2,1H3/t27-,28+;21-,22+/m11/s1
InChIKeyIPGXULXHAJRWQL-WAZFCNKASA-N
XLogP9.00
TPSA169.02 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.28
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 135358266
[(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
CID 142455647
(4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 163987297
[(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
CID 142455427
[(4aR,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)sulfanylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol;[(4aR,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)sulfanylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
CID 163961683
[(4aR,6S)-1-(4-fluorophenyl)-6-[(1S)-1-(1-methylpyrazol-4-yl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methanol
CID 135358733
(4aR,6S)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide;(4aR,6S)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-fluorophenyl)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide
CID 157059946
[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 142455588
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958485
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
CID 70973336

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane (CID 158766114) is [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane is Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)n1.Cn1ccc(S(=O)(=O)[C@@]2(F)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO[Si](C)(C)C(C)(C)C)C2)n1.
What is the InChIKey of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is IPGXULXHAJRWQL-WAZFCNKASA-N. The full InChI is InChI=1S/C28H36F2N4O3SSi.C22H22F2N4O3S/c1-26(2,3)39(5,6)37-19-27-16-20-17-31-34(23-9-7-22(29)8-10-23)24(20)15-21(27)11-13-28(30,18-27)38(35,36)25-12-14-33(4)32-25;1-27-9-7-20(26-27)32(30,31)22(24)8-6-16-10-19-15(11-21(16,13-22)14-29)12-25-28(19)18-4-2-17(23)3-5-18/h7-10,12,14-15,17H,11,13,16,18-19H2,1-6H3;2-5,7,9-10,12,29H,6,8,11,13-14H2,1H3/t27-,28+;21-,22+/m11/s1.
What are the key properties of [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?
[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 1035.28 g/mol, XLogP of 9.00, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methanol;[(4aS,6S)-6-fluoro-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 158766114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).