4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C79H95Br2FN22O8 — CID 157403101

About 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 157403101) has the molecular formula C79H95Br2FN22O8 and a molecular weight of 1659.58 g/mol. Its IUPAC name is 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 157403101
• Molecular Formula: C79H95Br2FN22O8
• Molecular Weight: 1659.58 g/mol
• Exact Mass: 1656.61
• IUPAC Name: 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: CN[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.C[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1C[C@@H](N(C)c2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)c1ccccc1-n1nccn1.Fc1cc(Br)ccn1
• InChI: InChI=1S/C20H21BrN6O.C20H27N5O3.C19H25N5O3.C15H19N5O.C5H3BrFN/c1-14-11-16(25(2)19-12-15(21)7-8-22-19)13-26(14)20(28)17-5-3-4-6-18(17)27-23-9-10-24-27;1-14-12-15(23(5)19(27)28-20(2,3)4)13-24(14)18(26)16-8-6-7-9-17(16)25-21-10-11-22-25;1-13-11-14(22-18(26)27-19(2,3)4)12-23(13)17(25)15-7-5-6-8-16(15)24-20-9-10-21-24;1-11-9-12(16-2)10-19(11)15(21)13-5-3-4-6-14(13)20-17-7-8-18-20;6-4-1-2-8-5(7)3-4/h3-10,12,14,16H,11,13H2,1-2H3;6-11,14-15H,12-13H2,1-5H3;5-10,13-14H,11-12H2,1-4H3,(H,22,26);3-8,11-12,16H,9-10H2,1-2H3;1-3H/t14-,16-;14-,15-;13-,14-;11-,12-;/m1111./s1
• InChIKey: BNKBCRBUNQXHNJ-DMPJVKQZSA-N
• XLogP: 11.37
• TPSA: 313.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.58
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 157403101) is 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is CN[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.C[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1C[C@@H](N(C)c2cc(Br)ccn2)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)c1ccccc1-n1nccn1.Fc1cc(Br)ccn1.

What is the InChIKey of 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is BNKBCRBUNQXHNJ-DMPJVKQZSA-N. The full InChI is InChI=1S/C20H21BrN6O.C20H27N5O3.C19H25N5O3.C15H19N5O.C5H3BrFN/c1-14-11-16(25(2)19-12-15(21)7-8-22-19)13-26(14)20(28)17-5-3-4-6-18(17)27-23-9-10-24-27;1-14-12-15(23(5)19(27)28-20(2,3)4)13-24(14)18(26)16-8-6-7-9-17(16)25-21-10-11-22-25;1-13-11-14(22-18(26)27-19(2,3)4)12-23(13)17(25)15-7-5-6-8-16(15)24-20-9-10-21-24;1-11-9-12(16-2)10-19(11)15(21)13-5-3-4-6-14(13)20-17-7-8-18-20;6-4-1-2-8-5(7)3-4/h3-10,12,14,16H,11,13H2,1-2H3;6-11,14-15H,12-13H2,1-5H3;5-10,13-14H,11-12H2,1-4H3,(H,22,26);3-8,11-12,16H,9-10H2,1-2H3;1-3H/t14-,16-;14-,15-;13-,14-;11-,12-;/m1111./s1.

What are the key properties of 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 1659.58 g/mol, XLogP of 11.37, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-fluoropyridine;[(2R,4R)-4-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;tert-butyl N-methyl-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]carbamate;[(2R,4R)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 157403101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).