5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide

C49H57Br3N12O4 — CID 158327319

About 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide

5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide (PubChem CID 158327319) has the molecular formula C49H57Br3N12O4 and a molecular weight of 1117.79 g/mol. Its IUPAC name is 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide
• PubChem CID: 158327319
• Molecular Formula: C49H57Br3N12O4
• Molecular Weight: 1117.79 g/mol
• Exact Mass: 1114.22
• IUPAC Name: 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide
• SMILES: CCN(C(=O)[C@@H]1CCN(C#N)C1)c1ccc(-c2ccc(C#N)cc2)cn1.CCN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)cn1.CCNc1ccc(Br)cn1.Nc1ccc(Br)cn1
• InChI: InChI=1S/C20H19N5O.C17H24BrN3O3.C7H9BrN2.C5H5BrN2/c1-2-25(20(26)18-9-10-24(13-18)14-22)19-8-7-17(12-23-19)16-5-3-15(11-21)4-6-16;1-5-21(14-7-6-13(18)10-19-14)15(22)12-8-9-20(11-12)16(23)24-17(2,3)4;1-2-9-7-4-3-6(8)5-10-7;6-4-1-2-5(7)8-3-4/h3-8,12,18H,2,9-10,13H2,1H3;6-7,10,12H,5,8-9,11H2,1-4H3;3-5H,2H2,1H3,(H,9,10);1-3H,(H2,7,8)/t18-;12-;;/m11../s1
• InChIKey: GPOMBDJGADXYAL-OXMPETNYSA-N
• XLogP: 9.93
• TPSA: 210.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.79
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide?

The IUPAC name of 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide (CID 158327319) is 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide?

The canonical SMILES for 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CCN(C#N)C1)c1ccc(-c2ccc(C#N)cc2)cn1.CCN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)cn1.CCNc1ccc(Br)cn1.Nc1ccc(Br)cn1.

What is the InChIKey of 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide?

The InChIKey is GPOMBDJGADXYAL-OXMPETNYSA-N. The full InChI is InChI=1S/C20H19N5O.C17H24BrN3O3.C7H9BrN2.C5H5BrN2/c1-2-25(20(26)18-9-10-24(13-18)14-22)19-8-7-17(12-23-19)16-5-3-15(11-21)4-6-16;1-5-21(14-7-6-13(18)10-19-14)15(22)12-8-9-20(11-12)16(23)24-17(2,3)4;1-2-9-7-4-3-6(8)5-10-7;6-4-1-2-5(7)8-3-4/h3-8,12,18H,2,9-10,13H2,1H3;6-7,10,12H,5,8-9,11H2,1-4H3;3-5H,2H2,1H3,(H,9,10);1-3H,(H2,7,8)/t18-;12-;;/m11../s1.

What are the key properties of 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide?

5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide has a molecular weight of 1117.79 g/mol, XLogP of 9.93, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 158327319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).