4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate

C28H34FN6O4SSi- — CID 90400987

IUPAC4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate
SMILESCOc1ccnc(F)c1-c1ccc2c(c1)c(-c1ccnc(N3CCN(S(=O)[O-])CC3)c1)nn2COCC[Si](C)(C)C
InChIInChI=1S/C28H35FN6O4SSi/c1-38-24-8-10-31-28(29)26(24)20-5-6-23-22(17-20)27(32-35(23)19-39-15-16-41(2,3)4)21-7-9-30-25(18-21)33-11-13-34(14-12-33)40(36)37/h5-10,17-18H,11-16,19H2,1-4H3,(H,36,37)/p-1
InChIKeyWGCGBYNYULBZQD-UHFFFAOYSA-M
MW597.77 g/mol
LogP4.54
Rot. Bonds10

About 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate

4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate (PubChem CID 90400987) has the molecular formula C28H34FN6O4SSi- and a molecular weight of 597.77 g/mol. Its IUPAC name is 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate.

Molecular Properties

Compound Name4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate
PubChem CID90400987
Molecular FormulaC28H34FN6O4SSi-
Molecular Weight597.77 g/mol
Exact Mass597.21
IUPAC Name4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate
SMILESCOc1ccnc(F)c1-c1ccc2c(c1)c(-c1ccnc(N3CCN(S(=O)[O-])CC3)c1)nn2COCC[Si](C)(C)C
InChIInChI=1S/C28H35FN6O4SSi/c1-38-24-8-10-31-28(29)26(24)20-5-6-23-22(17-20)27(32-35(23)19-39-15-16-41(2,3)4)21-7-9-30-25(18-21)33-11-13-34(14-12-33)40(36)37/h5-10,17-18H,11-16,19H2,1-4H3,(H,36,37)/p-1
InChIKeyWGCGBYNYULBZQD-UHFFFAOYSA-M
XLogP4.54
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
CID 155817683
US10954240, Example 17
CID 118930219
6-(2-Fluoro-6-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[4,3-c]pyridine
CID 162643523
6-(2-Fluoro-6-methoxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridine
CID 162666705
6-(2-Fluoro-6-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridine
CID 162668670
6-(2-Fluoro-6-methoxyphenyl)-1-(6-piperidin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162675458
4-[6-[5-(4-methoxy-3-pyridinyl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78321844
5-(4-methoxy-3-pyridinyl)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 78321846
5-(4-methoxy-3-pyridinyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 78322153
4-[4-[5-(2-fluoro-4-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 90391058
2-[[5-(Fluoromethoxy)-3-(2-morpholin-4-yl-4-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90391089
2-[[5-(2-Fluoro-4-phenylmethoxy-3-pyridinyl)-3-(2-morpholin-4-yl-4-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90391196

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
The IUPAC name of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate (CID 90400987) is 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate.
What is the SMILES notation for 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
The canonical SMILES for 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate is COc1ccnc(F)c1-c1ccc2c(c1)c(-c1ccnc(N3CCN(S(=O)[O-])CC3)c1)nn2COCC[Si](C)(C)C.
What is the InChIKey of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
The InChIKey is WGCGBYNYULBZQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35FN6O4SSi/c1-38-24-8-10-31-28(29)26(24)20-5-6-23-22(17-20)27(32-35(23)19-39-15-16-41(2,3)4)21-7-9-30-25(18-21)33-11-13-34(14-12-33)40(36)37/h5-10,17-18H,11-16,19H2,1-4H3,(H,36,37)/p-1.
What are the key properties of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate has a molecular weight of 597.77 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate is sourced from PubChem (CID 90400987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).