[(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

C54H68F2N8O2S2Si — CID 163961683

IUPAC[(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
SMILESCC(Sc1cnn(C)c1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1.CC(Sc1cnn(C)c1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H41FN4OSSi.C24H27FN4OS/c1-21(37-27-18-32-34(5)19-27)22-8-9-24-14-28-23(17-33-35(28)26-12-10-25(31)11-13-26)16-30(24,15-22)20-36-38(6,7)29(2,3)4;1-16(31-22-13-26-28(2)14-22)17-3-4-19-9-23-18(11-24(19,10-17)15-30)12-27-29(23)21-7-5-20(25)6-8-21/h10-14,17-19,21-22H,8-9,15-16,20H2,1-7H3;5-9,12-14,16-17,30H,3-4,10-11,15H2,1-2H3/t21?,22-,30-;16?,17-,24-/m00/s1
InChIKeySIAHLQORCCCFLL-LBVDSRLBSA-N
MW991.41 g/mol
LogP12.32
Rot. Bonds12

About [(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

[(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 (PubChem CID 163961683) has the molecular formula C54H68F2N8O2S2Si and a molecular weight of 991.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163961683
Molecular FormulaC54H68F2N8O2S2Si
Molecular Weight991.41 g/mol
Exact Mass990.46
IUPAC Name[(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
SMILESCC(Sc1cnn(C)c1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1.CC(Sc1cnn(C)c1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H41FN4OSSi.C24H27FN4OS/c1-21(37-27-18-32-34(5)19-27)22-8-9-24-14-28-23(17-33-35(28)26-12-10-25(31)11-13-26)16-30(24,15-22)20-36-38(6,7)29(2,3)4;1-16(31-22-13-26-28(2)14-22)17-3-4-19-9-23-18(11-24(19,10-17)15-30)12-27-29(23)21-7-5-20(25)6-8-21/h10-14,17-19,21-22H,8-9,15-16,20H2,1-7H3;5-9,12-14,16-17,30H,3-4,10-11,15H2,1-2H3/t21?,22-,30-;16?,17-,24-/m00/s1
InChIKeySIAHLQORCCCFLL-LBVDSRLBSA-N
XLogP12.32
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.41
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
CID 142455647
(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)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
CID 142455427
[(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
(4aS,6S)-1-(4-fluorophenyl)-4a-(methoxymethyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 163987297
tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 86694771
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium
CID 147831002
[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 148762070
N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 163515572
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 10317646

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(Sc1cnn(C)c1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1.CC(Sc1cnn(C)c1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(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?
The InChIKey is SIAHLQORCCCFLL-LBVDSRLBSA-N. The full InChI is InChI=1S/C30H41FN4OSSi.C24H27FN4OS/c1-21(37-27-18-32-34(5)19-27)22-8-9-24-14-28-23(17-33-35(28)26-12-10-25(31)11-13-26)16-30(24,15-22)20-36-38(6,7)29(2,3)4;1-16(31-22-13-26-28(2)14-22)17-3-4-19-9-23-18(11-24(19,10-17)15-30)12-27-29(23)21-7-5-20(25)6-8-21/h10-14,17-19,21-22H,8-9,15-16,20H2,1-7H3;5-9,12-14,16-17,30H,3-4,10-11,15H2,1-2H3/t21?,22-,30-;16?,17-,24-/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 991.41 g/mol, XLogP of 12.32, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163961683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).