methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

C30H38FN5O3SSi — CID 131747126

IUPACmethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)nc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C30H38FN5O3SSi/c1-30(2,3)41(5,6)39-20-25-15-22(29(37)38-4)14-24(33-25)17-32-18-28-35-34-27(16-26-8-7-13-40-26)36(28)19-21-9-11-23(31)12-10-21/h7-15,32H,16-20H2,1-6H3
InChIKeySZOMZOCRJMMVPW-UHFFFAOYSA-N
MW595.82 g/mol
LogP6.11
Rot. Bonds12

About methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (PubChem CID 131747126) has the molecular formula C30H38FN5O3SSi and a molecular weight of 595.82 g/mol. Its IUPAC name is methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
PubChem CID131747126
Molecular FormulaC30H38FN5O3SSi
Molecular Weight595.82 g/mol
Exact Mass595.24
IUPAC Namemethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)nc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C30H38FN5O3SSi/c1-30(2,3)41(5,6)39-20-25-15-22(29(37)38-4)14-24(33-25)17-32-18-28-35-34-27(16-26-8-7-13-40-26)36(28)19-21-9-11-23(31)12-10-21/h7-15,32H,16-20H2,1-6H3
InChIKeySZOMZOCRJMMVPW-UHFFFAOYSA-N
XLogP6.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (CID 131747126) is methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is COC(=O)c1cc(CNCc2nnc(Cc3cccs3)n2Cc2ccc(F)cc2)nc(CO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is SZOMZOCRJMMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O3SSi/c1-30(2,3)41(5,6)39-20-25-15-22(29(37)38-4)14-24(33-25)17-32-18-28-35-34-27(16-26-8-7-13-40-26)36(28)19-21-9-11-23(31)12-10-21/h7-15,32H,16-20H2,1-6H3.
What are the key properties of methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 595.82 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[[4-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 131747126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).