tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate

C77H88Br2F5N9O18 — CID 158795242

IUPACtert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1F.COC(=O)c1cc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)ncc1F.COC(=O)c1cc(NC(=O)OC(C)(C)C)ncc1F.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CBr)c(F)cn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CO)c(F)cn2)cc1
InChIInChI=1S/C20H23FN2O5.C19H22BrFN2O3.C19H23FN2O4.C12H15FN2O4.C7H5BrFNO2/c1-20(2,3)28-19(25)23(12-13-6-8-14(26-4)9-7-13)17-10-15(18(24)27-5)16(21)11-22-17;1-19(2,3)26-18(24)23(12-13-5-7-15(25-4)8-6-13)17-9-14(10-20)16(21)11-22-17;1-19(2,3)26-18(24)22(11-13-5-7-15(25-4)8-6-13)17-9-14(12-23)16(20)10-21-17;1-12(2,3)19-11(17)15-9-5-7(10(16)18-4)8(13)6-14-9;1-12-7(11)4-2-6(8)10-3-5(4)9/h6-11H,12H2,1-5H3;5-9,11H,10,12H2,1-4H3;5-10,23H,11-12H2,1-4H3;5-6H,1-4H3,(H,14,15,17);2-3H,1H3
InChIKeyISUCULZGNLXOGZ-UHFFFAOYSA-N
MW1682.39 g/mol
LogP16.81
Rot. Bonds18

About tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate

tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate (PubChem CID 158795242) has the molecular formula C77H88Br2F5N9O18 and a molecular weight of 1682.39 g/mol. Its IUPAC name is tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
PubChem CID158795242
Molecular FormulaC77H88Br2F5N9O18
Molecular Weight1682.39 g/mol
Exact Mass1679.45
IUPAC Nametert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1F.COC(=O)c1cc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)ncc1F.COC(=O)c1cc(NC(=O)OC(C)(C)C)ncc1F.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CBr)c(F)cn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CO)c(F)cn2)cc1
InChIInChI=1S/C20H23FN2O5.C19H22BrFN2O3.C19H23FN2O4.C12H15FN2O4.C7H5BrFNO2/c1-20(2,3)28-19(25)23(12-13-6-8-14(26-4)9-7-13)17-10-15(18(24)27-5)16(21)11-22-17;1-19(2,3)26-18(24)23(12-13-5-7-15(25-4)8-6-13)17-9-14(10-20)16(21)11-22-17;1-19(2,3)26-18(24)22(11-13-5-7-15(25-4)8-6-13)17-9-14(12-23)16(20)10-21-17;1-12(2,3)19-11(17)15-9-5-7(10(16)18-4)8(13)6-14-9;1-12-7(11)4-2-6(8)10-3-5(4)9/h6-11H,12H2,1-5H3;5-9,11H,10,12H2,1-4H3;5-10,23H,11-12H2,1-4H3;5-6H,1-4H3,(H,14,15,17);2-3H,1H3
InChIKeyISUCULZGNLXOGZ-UHFFFAOYSA-N
XLogP16.81
TPSA318.22 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.39
LogP ≤ 516.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
The IUPAC name of tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate (CID 158795242) is tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate is COC(=O)c1cc(Br)ncc1F.COC(=O)c1cc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)ncc1F.COC(=O)c1cc(NC(=O)OC(C)(C)C)ncc1F.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CBr)c(F)cn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CO)c(F)cn2)cc1.
What is the InChIKey of tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
The InChIKey is ISUCULZGNLXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5.C19H22BrFN2O3.C19H23FN2O4.C12H15FN2O4.C7H5BrFNO2/c1-20(2,3)28-19(25)23(12-13-6-8-14(26-4)9-7-13)17-10-15(18(24)27-5)16(21)11-22-17;1-19(2,3)26-18(24)23(12-13-5-7-15(25-4)8-6-13)17-9-14(10-20)16(21)11-22-17;1-19(2,3)26-18(24)22(11-13-5-7-15(25-4)8-6-13)17-9-14(12-23)16(20)10-21-17;1-12(2,3)19-11(17)15-9-5-7(10(16)18-4)8(13)6-14-9;1-12-7(11)4-2-6(8)10-3-5(4)9/h6-11H,12H2,1-5H3;5-9,11H,10,12H2,1-4H3;5-10,23H,11-12H2,1-4H3;5-6H,1-4H3,(H,14,15,17);2-3H,1H3.
What are the key properties of tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate?
tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate has a molecular weight of 1682.39 g/mol, XLogP of 16.81, 18 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(bromomethyl)-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;tert-butyl N-[5-fluoro-4-(hydroxymethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate;methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate is sourced from PubChem (CID 158795242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).