tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C99H95Cl2F9N18O13 — CID 158596669

About tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 158596669) has the molecular formula C99H95Cl2F9N18O13 and a molecular weight of 1986.85 g/mol. Its IUPAC name is tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• PubChem CID: 158596669
• Molecular Formula: C99H95Cl2F9N18O13
• Molecular Weight: 1986.85 g/mol
• Exact Mass: 1984.66
• IUPAC Name: tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(CC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(N)cn1.O=C(Cc1ccc(N2CC3CC2CN3)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=C(Cc1ccc(N2CC3CC2CN3C(=O)Cc2ccccc2Cl)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1
• InChI: InChI=1S/C30H24ClF3N4O3.C27H27F3N4O4.C22H19F3N4O2.C15H22N4O2.C5H3ClN2O2/c31-23-9-5-4-8-20(23)13-26(40)38-17-21-14-22(38)16-37(21)25-11-10-18(15-35-25)12-24(39)27-28(30(32,33)34)41-29(36-27)19-6-2-1-3-7-19;1-26(2,3)38-25(36)34-15-18-12-19(34)14-33(18)21-10-9-16(13-31-21)11-20(35)22-23(27(28,29)30)37-24(32-22)17-7-5-4-6-8-17;23-22(24,25)20-19(28-21(31-20)14-4-2-1-3-5-14)17(30)8-13-6-7-18(27-10-13)29-12-15-9-16(29)11-26-15;1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)13-5-4-10(16)7-17-13;6-5-2-1-4(3-7-5)8(9)10/h1-11,15,21-22H,12-14,16-17H2;4-10,13,18-19H,11-12,14-15H2,1-3H3;1-7,10,15-16,26H,8-9,11-12H2;4-5,7,11-12H,6,8-9,16H2,1-3H3;1-3H
• InChIKey: HVCTVXKIGAUYPH-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 367.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.85
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The IUPAC name of tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 158596669) is tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

What is the SMILES notation for tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The canonical SMILES for tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(CC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1.CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(N)cn1.O=C(Cc1ccc(N2CC3CC2CN3)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=C(Cc1ccc(N2CC3CC2CN3C(=O)Cc2ccccc2Cl)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.O=[N+]([O-])c1ccc(Cl)nc1.

What is the InChIKey of tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

The InChIKey is HVCTVXKIGAUYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O3.C27H27F3N4O4.C22H19F3N4O2.C15H22N4O2.C5H3ClN2O2/c31-23-9-5-4-8-20(23)13-26(40)38-17-21-14-22(38)16-37(21)25-11-10-18(15-35-25)12-24(39)27-28(30(32,33)34)41-29(36-27)19-6-2-1-3-7-19;1-26(2,3)38-25(36)34-15-18-12-19(34)14-33(18)21-10-9-16(13-31-21)11-20(35)22-23(27(28,29)30)37-24(32-22)17-7-5-4-6-8-17;23-22(24,25)20-19(28-21(31-20)14-4-2-1-3-5-14)17(30)8-13-6-7-18(27-10-13)29-12-15-9-16(29)11-26-15;1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)13-5-4-10(16)7-17-13;6-5-2-1-4(3-7-5)8(9)10/h1-11,15,21-22H,12-14,16-17H2;4-10,13,18-19H,11-12,14-15H2,1-3H3;1-7,10,15-16,26H,8-9,11-12H2;4-5,7,11-12H,6,8-9,16H2,1-3H3;1-3H.

What are the key properties of tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?

tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 1986.85 g/mol, XLogP of 18.48, 19 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 5-[5-[2-oxo-2-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-nitropyridine;2-[6-[5-[2-(2-chlorophenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone;2-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-pyridinyl]-1-[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 158596669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).