bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride

C99H108Br2Cl2F5N17O6 — CID 158303513

IUPACbis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.Cl.Cl.Fc1ncc(C2CC3CCC2N3)cc1Br.NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIInChI=1S/4C18H18FN3O.C16H22BrN3O2.C11H12BrFN2.2ClH/c2*19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13;2*19-17-15(10-2-1-3-11(6-10)18(20)23)7-12(9-21-17)14-8-13-4-5-16(14)22-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7;;/h2*1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23);2*1-3,6-7,9,13-14,16,22H,4-5,8H2,(H2,20,23);6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);3,5,7-8,10,15H,1-2,4H2;2*1H
InChIKeyDYKJFDOWVUWXRV-UHFFFAOYSA-N
MW1957.77 g/mol
LogP17.49
Rot. Bonds14

About bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride

bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride (PubChem CID 158303513) has the molecular formula C99H108Br2Cl2F5N17O6 and a molecular weight of 1957.77 g/mol. Its IUPAC name is bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride
PubChem CID158303513
Molecular FormulaC99H108Br2Cl2F5N17O6
Molecular Weight1957.77 g/mol
Exact Mass1953.63
IUPAC Namebis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.Cl.Cl.Fc1ncc(C2CC3CCC2N3)cc1Br.NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIInChI=1S/4C18H18FN3O.C16H22BrN3O2.C11H12BrFN2.2ClH/c2*19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13;2*19-17-15(10-2-1-3-11(6-10)18(20)23)7-12(9-21-17)14-8-13-4-5-16(14)22-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7;;/h2*1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23);2*1-3,6-7,9,13-14,16,22H,4-5,8H2,(H2,20,23);6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);3,5,7-8,10,15H,1-2,4H2;2*1H
InChIKeyDYKJFDOWVUWXRV-UHFFFAOYSA-N
XLogP17.49
TPSA365.41 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001957.77
LogP ≤ 517.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride with MolForge

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Related Compounds

5-[3,5-Bis(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole;5-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole;tert-butyl 2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]piperidine-1-carboxylate;5-(3-piperidin-4-ylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;5-(4-piperidin-2-ylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 158580540
2-(5-Bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;5-iodopyridin-2-amine
CID 159136657
bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride
CID 163607275

Frequently Asked Questions

What is the IUPAC name of bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride?
The IUPAC name of bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride (CID 158303513) is bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride.
What is the SMILES notation for bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride?
The canonical SMILES for bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.Cl.Cl.Fc1ncc(C2CC3CCC2N3)cc1Br.NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.
What is the InChIKey of bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride?
The InChIKey is DYKJFDOWVUWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H18FN3O.C16H22BrN3O2.C11H12BrFN2.2ClH/c2*19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13;2*19-17-15(10-2-1-3-11(6-10)18(20)23)7-12(9-21-17)14-8-13-4-5-16(14)22-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7;;/h2*1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23);2*1-3,6-7,9,13-14,16,22H,4-5,8H2,(H2,20,23);6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);3,5,7-8,10,15H,1-2,4H2;2*1H.
What are the key properties of bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride?
bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride has a molecular weight of 1957.77 g/mol, XLogP of 17.49, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);bis(4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzamide);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;dihydrochloride is sourced from PubChem (CID 158303513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).