methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate

C33H45FN6O6Si — CID 89456196

IUPACmethyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)N(c3cccc(F)c3)N3CCCC(NC(=O)OC(C)(C)C)C3)n2)ccn1
InChIInChI=1S/C33H45FN6O6Si/c1-33(2,3)46-32(43)36-25-11-9-15-39(20-25)40(26-12-8-10-24(34)19-26)30(41)29-37-28(21-38(29)22-45-16-17-47(5,6)7)23-13-14-35-27(18-23)31(42)44-4/h8,10,12-14,18-19,21,25H,9,11,15-17,20,22H2,1-7H3,(H,36,43)
InChIKeyDODNNGXOHTXWSO-UHFFFAOYSA-N
MW668.84 g/mol
LogP5.73
Rot. Bonds11

About methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate

methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate (PubChem CID 89456196) has the molecular formula C33H45FN6O6Si and a molecular weight of 668.84 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate
PubChem CID89456196
Molecular FormulaC33H45FN6O6Si
Molecular Weight668.84 g/mol
Exact Mass668.32
IUPAC Namemethyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)N(c3cccc(F)c3)N3CCCC(NC(=O)OC(C)(C)C)C3)n2)ccn1
InChIInChI=1S/C33H45FN6O6Si/c1-33(2,3)46-32(43)36-25-11-9-15-39(20-25)40(26-12-8-10-24(34)19-26)30(41)29-37-28(21-38(29)22-45-16-17-47(5,6)7)23-13-14-35-27(18-23)31(42)44-4/h8,10,12-14,18-19,21,25H,9,11,15-17,20,22H2,1-7H3,(H,36,43)
InChIKeyDODNNGXOHTXWSO-UHFFFAOYSA-N
XLogP5.73
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate (CID 89456196) is methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)N(c3cccc(F)c3)N3CCCC(NC(=O)OC(C)(C)C)C3)n2)ccn1.
What is the InChIKey of methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate?
The InChIKey is DODNNGXOHTXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN6O6Si/c1-33(2,3)46-32(43)36-25-11-9-15-39(20-25)40(26-12-8-10-24(34)19-26)30(41)29-37-28(21-38(29)22-45-16-17-47(5,6)7)23-13-14-35-27(18-23)31(42)44-4/h8,10,12-14,18-19,21,25H,9,11,15-17,20,22H2,1-7H3,(H,36,43).
What are the key properties of methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate?
methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate has a molecular weight of 668.84 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89456196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).