[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol

C29H42FN3OSSi — CID 57198125

IUPAC[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol
SMILESCC(C)c1nc(C(C)C)c(C(S)c2nccn2C)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H42FN3OSSi/c1-18(2)25-22(17-34-36(9,10)29(5,6)7)23(20-11-13-21(30)14-12-20)24(26(32-25)19(3)4)27(35)28-31-15-16-33(28)8/h11-16,18-19,27,35H,17H2,1-10H3
InChIKeyOGLIIRVMKXJYES-UHFFFAOYSA-N
MW527.83 g/mol
LogP8.41
Rot. Bonds8

About [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol

[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol (PubChem CID 57198125) has the molecular formula C29H42FN3OSSi and a molecular weight of 527.83 g/mol. Its IUPAC name is [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol
PubChem CID57198125
Molecular FormulaC29H42FN3OSSi
Molecular Weight527.83 g/mol
Exact Mass527.28
IUPAC Name[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol
SMILESCC(C)c1nc(C(C)C)c(C(S)c2nccn2C)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H42FN3OSSi/c1-18(2)25-22(17-34-36(9,10)29(5,6)7)23(20-11-13-21(30)14-12-20)24(26(32-25)19(3)4)27(35)28-31-15-16-33(28)8/h11-16,18-19,27,35H,17H2,1-10H3
InChIKeyOGLIIRVMKXJYES-UHFFFAOYSA-N
XLogP8.41
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
CID 22004982
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 56984254
tert-butyl-[[4-(4-fluorophenyl)-2-methyl-5-pent-1-enyl-6-propan-2-yl-3-pyridinyl]methoxy]-dimethylsilane
CID 67483459
[4-(4-fluorophenyl)-5-(1-methoxyethyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005217
methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate
CID 22005097
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]methanol
CID 11645697
2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-pentyl-6-propan-2-yl-2-pyridinyl]propan-2-ol
CID 22005138
[5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-3-yl]methanol
CID 22011987
[4-(4-fluorophenyl)-5-methoxy-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 53407193
(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methanol
CID 26722436
[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005170
[8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalen-2-yl]methanol
CID 11102526

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol?
The IUPAC name of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol (CID 57198125) is [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol.
What is the SMILES notation for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol?
The canonical SMILES for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol is CC(C)c1nc(C(C)C)c(C(S)c2nccn2C)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol?
The InChIKey is OGLIIRVMKXJYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3OSSi/c1-18(2)25-22(17-34-36(9,10)29(5,6)7)23(20-11-13-21(30)14-12-20)24(26(32-25)19(3)4)27(35)28-31-15-16-33(28)8/h11-16,18-19,27,35H,17H2,1-10H3.
What are the key properties of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol?
[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol has a molecular weight of 527.83 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]-(1-methylimidazol-2-yl)methanethiol is sourced from PubChem (CID 57198125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).