3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid

C93H114BBr2Cl4N13O24 — CID 162064060

IUPAC3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2Br)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.Clc1ccc(Br)c(Cl)n1.NC(=O)C1CC1.OB(O)c1ccoc1
InChIInChI=1S/2C21H25N3O5.C17H19ClN2O4.C13H16BrClN2O3.C8H15NO3.C5H2BrCl2N.C4H5BO3.C4H7NO/c2*1-21(2,3)29-20(26)24-10-15(11-24)28-19-16(14-8-9-27-12-14)6-7-17(23-19)22-18(25)13-4-5-13;1-17(2,3)24-16(21)20-8-12(9-20)23-15-13(4-5-14(18)19-15)11-6-7-22-10-11;1-13(2,3)20-12(18)17-6-8(7-17)19-11-9(14)4-5-10(15)16-11;1-8(2,3)12-7(11)9-4-6(10)5-9;6-3-1-2-4(7)9-5(3)8;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h2*6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3;6,10H,4-5H2,1-3H3;1-2H;1-3,6-7H;3H,1-2H2,(H2,5,6)
InChIKeyZAFJWMFVSURJND-UHFFFAOYSA-N
MW2110.43 g/mol
LogP17.46
Rot. Bonds17

About 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid

3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid (PubChem CID 162064060) has the molecular formula C93H114BBr2Cl4N13O24 and a molecular weight of 2110.43 g/mol. Its IUPAC name is 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid.

Molecular Properties

Compound Name3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid
PubChem CID162064060
Molecular FormulaC93H114BBr2Cl4N13O24
Molecular Weight2110.43 g/mol
Exact Mass2105.53
IUPAC Name3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2Br)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.Clc1ccc(Br)c(Cl)n1.NC(=O)C1CC1.OB(O)c1ccoc1
InChIInChI=1S/2C21H25N3O5.C17H19ClN2O4.C13H16BrClN2O3.C8H15NO3.C5H2BrCl2N.C4H5BO3.C4H7NO/c2*1-21(2,3)29-20(26)24-10-15(11-24)28-19-16(14-8-9-27-12-14)6-7-17(23-19)22-18(25)13-4-5-13;1-17(2,3)24-16(21)20-8-12(9-20)23-15-13(4-5-14(18)19-15)11-6-7-22-10-11;1-13(2,3)20-12(18)17-6-8(7-17)19-11-9(14)4-5-10(15)16-11;1-8(2,3)12-7(11)9-4-6(10)5-9;6-3-1-2-4(7)9-5(3)8;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h2*6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3;6,10H,4-5H2,1-3H3;1-2H;1-3,6-7H;3H,1-2H2,(H2,5,6)
InChIKeyZAFJWMFVSURJND-UHFFFAOYSA-N
XLogP17.46
TPSA463.61 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002110.43
LogP ≤ 517.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid?
The IUPAC name of 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid (CID 162064060) is 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid.
What is the SMILES notation for 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid?
The canonical SMILES for 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid is CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2Br)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.Clc1ccc(Br)c(Cl)n1.NC(=O)C1CC1.OB(O)c1ccoc1.
What is the InChIKey of 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid?
The InChIKey is ZAFJWMFVSURJND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25N3O5.C17H19ClN2O4.C13H16BrClN2O3.C8H15NO3.C5H2BrCl2N.C4H5BO3.C4H7NO/c2*1-21(2,3)29-20(26)24-10-15(11-24)28-19-16(14-8-9-27-12-14)6-7-17(23-19)22-18(25)13-4-5-13;1-17(2,3)24-16(21)20-8-12(9-20)23-15-13(4-5-14(18)19-15)11-6-7-22-10-11;1-13(2,3)20-12(18)17-6-8(7-17)19-11-9(14)4-5-10(15)16-11;1-8(2,3)12-7(11)9-4-6(10)5-9;6-3-1-2-4(7)9-5(3)8;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h2*6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3;6,10H,4-5H2,1-3H3;1-2H;1-3,6-7H;3H,1-2H2,(H2,5,6).
What are the key properties of 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid?
3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid has a molecular weight of 2110.43 g/mol, XLogP of 17.46, 17 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dichloropyridine;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid is sourced from PubChem (CID 162064060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).