4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde

C96H126BBr3N20O12 — CID 167580300

About 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde

4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde (PubChem CID 167580300) has the molecular formula C96H126BBr3N20O12 and a molecular weight of 2002.72 g/mol. Its IUPAC name is 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde
• PubChem CID: 167580300
• Molecular Formula: C96H126BBr3N20O12
• Molecular Weight: 2002.72 g/mol
• Exact Mass: 1998.75
• IUPAC Name: 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde
• SMILES: CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(-c4ccnc(N)c4N)ccc32)n1.CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)n1.CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(Br)ccc32)n1.COC(=O)c1nc(C(C)(C)C)no1.Cc1nn(C)c(C)c1C=O.NC1CCCCc2cc(Br)ccc21.Nc1nccc(Br)c1N
• InChI: InChI=1S/C24H34BN3O4.C23H28N6O2.C18H22BrN3O2.C11H14BrN.C8H12N2O3.C7H10N2O.C5H6BrN3/c1-22(2,3)21-27-20(30-28-21)19(29)26-18-11-9-8-10-15-14-16(12-13-17(15)18)25-31-23(4,5)24(6,7)32-25;1-23(2,3)22-28-21(31-29-22)20(30)27-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-26-19(25)18(16)24;1-18(2,3)17-21-16(24-22-17)15(23)20-14-7-5-4-6-11-10-12(19)8-9-13(11)14;12-9-5-6-10-8(7-9)3-1-2-4-11(10)13;1-8(2,3)7-9-5(13-10-7)6(11)12-4;1-5-7(4-10)6(2)9(3)8-5;6-3-1-2-9-5(8)4(3)7/h12-14,18H,8-11H2,1-7H3,(H,26,29);8-12,17H,4-7,24H2,1-3H3,(H2,25,26)(H,27,30);8-10,14H,4-7H2,1-3H3,(H,20,23);5-7,11H,1-4,13H2;1-4H3;4H,1-3H3;1-2H,7H2,(H2,8,9)
• InChIKey: HCBXTQUOOSZDIY-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 478.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 10
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.72
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde?

The IUPAC name of 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde (CID 167580300) is 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde.

What is the SMILES notation for 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde?

The canonical SMILES for 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde is CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(-c4ccnc(N)c4N)ccc32)n1.CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)n1.CC(C)(C)c1noc(C(=O)NC2CCCCc3cc(Br)ccc32)n1.COC(=O)c1nc(C(C)(C)C)no1.Cc1nn(C)c(C)c1C=O.NC1CCCCc2cc(Br)ccc21.Nc1nccc(Br)c1N.

What is the InChIKey of 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde?

The InChIKey is HCBXTQUOOSZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BN3O4.C23H28N6O2.C18H22BrN3O2.C11H14BrN.C8H12N2O3.C7H10N2O.C5H6BrN3/c1-22(2,3)21-27-20(30-28-21)19(29)26-18-11-9-8-10-15-14-16(12-13-17(15)18)25-31-23(4,5)24(6,7)32-25;1-23(2,3)22-28-21(31-29-22)20(30)27-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-26-19(25)18(16)24;1-18(2,3)17-21-16(24-22-17)15(23)20-14-7-5-4-6-11-10-12(19)8-9-13(11)14;12-9-5-6-10-8(7-9)3-1-2-4-11(10)13;1-8(2,3)7-9-5(13-10-7)6(11)12-4;1-5-7(4-10)6(2)9(3)8-5;6-3-1-2-9-5(8)4(3)7/h12-14,18H,8-11H2,1-7H3,(H,26,29);8-12,17H,4-7,24H2,1-3H3,(H2,25,26)(H,27,30);8-10,14H,4-7H2,1-3H3,(H,20,23);5-7,11H,1-4,13H2;1-4H3;4H,1-3H3;1-2H,7H2,(H2,8,9).

What are the key properties of 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde?

4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde has a molecular weight of 2002.72 g/mol, XLogP of 18.17, 10 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridine-2,3-diamine;2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(2,3-diamino-4-pyridinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;3-tert-butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide;methyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate;1,3,5-trimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 167580300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).