(2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate

C49H56Br2F2N8O6 — CID 157379209

About (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate

(2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 157379209) has the molecular formula C49H56Br2F2N8O6 and a molecular weight of 1050.84 g/mol. Its IUPAC name is (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 157379209
• Molecular Formula: C49H56Br2F2N8O6
• Molecular Weight: 1050.84 g/mol
• Exact Mass: 1048.27
• IUPAC Name: (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1.CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32BrFN4O4.C22H24BrFN4O2/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24;1-28(22(29)19-4-2-9-25-19)10-3-11-30-15-6-8-16(18(24)13-15)21-17-7-5-14(23)12-20(17)26-27-21/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31);5-8,12-13,19,25H,2-4,9-11H2,1H3,(H,26,27)/t23-;19-/m00/s1
• InChIKey: BKRFUPPQRGDBBP-ANGKJGTHSA-N
• XLogP: 9.87
• TPSA: 158.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.84
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 157379209) is (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate is CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1.CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is BKRFUPPQRGDBBP-ANGKJGTHSA-N. The full InChI is InChI=1S/C27H32BrFN4O4.C22H24BrFN4O2/c1-27(2,3)37-26(35)33-13-5-7-23(33)25(34)32(4)12-6-14-36-18-9-11-19(21(29)16-18)24-20-10-8-17(28)15-22(20)30-31-24;1-28(22(29)19-4-2-9-25-19)10-3-11-30-15-6-8-16(18(24)13-15)21-17-7-5-14(23)12-20(17)26-27-21/h8-11,15-16,23H,5-7,12-14H2,1-4H3,(H,30,31);5-8,12-13,19,25H,2-4,9-11H2,1H3,(H,26,27)/t23-;19-/m00/s1.

What are the key properties of (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate?

(2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1050.84 g/mol, XLogP of 9.87, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide;tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157379209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).