sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride

C58H60BrCl2F6N8NaO6 — CID 161099869

About sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride

sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride (PubChem CID 161099869) has the molecular formula C58H60BrCl2F6N8NaO6 and a molecular weight of 1252.96 g/mol. Its IUPAC name is sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride.

Molecular Properties

• Compound Name: sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride
• PubChem CID: 161099869
• Molecular Formula: C58H60BrCl2F6N8NaO6
• Molecular Weight: 1252.96 g/mol
• Exact Mass: 1250.30
• IUPAC Name: sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride
• SMILES: BrCN1CCCCC1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1Cc1ccccn1)c1cccc(F)c1.O=C1CC[C@@H](C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1.[H-].[Na+]
• InChI: InChI=1S/C29H26ClF3N4O3.C23H21ClF3N3O3.C6H12BrN.Na.H/c30-23-10-2-1-9-22(23)26(27(39)35-20-15-29(32,33)16-20)37(21-8-5-6-18(31)14-21)28(40)24-11-12-25(38)36(24)17-19-7-3-4-13-34-19;24-17-7-2-1-6-16(17)20(21(32)28-14-11-23(26,27)12-14)30(15-5-3-4-13(25)10-15)22(33)18-8-9-19(31)29-18;7-6-8-4-2-1-3-5-8;;/h1-10,13-14,20,24,26H,11-12,15-17H2,(H,35,39);1-7,10,14,18,20H,8-9,11-12H2,(H,28,32)(H,29,31);1-6H2;;/q;;;+1;-1/t24-,26?;18-,20?;;;/m00.../s1
• InChIKey: NFBPECAXGYGXRW-XGHQHQGISA-N
• XLogP: 7.74
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.96
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride?

The IUPAC name of sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride (CID 161099869) is sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride.

What is the SMILES notation for sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride?

The canonical SMILES for sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride is BrCN1CCCCC1.O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1Cc1ccccn1)c1cccc(F)c1.O=C1CC[C@@H](C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1.[H-].[Na+].

What is the InChIKey of sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride?

The InChIKey is NFBPECAXGYGXRW-XGHQHQGISA-N. The full InChI is InChI=1S/C29H26ClF3N4O3.C23H21ClF3N3O3.C6H12BrN.Na.H/c30-23-10-2-1-9-22(23)26(27(39)35-20-15-29(32,33)16-20)37(21-8-5-6-18(31)14-21)28(40)24-11-12-25(38)36(24)17-19-7-3-4-13-34-19;24-17-7-2-1-6-16(17)20(21(32)28-14-11-23(26,27)12-14)30(15-5-3-4-13(25)10-15)22(33)18-8-9-19(31)29-18;7-6-8-4-2-1-3-5-8;;/h1-10,13-14,20,24,26H,11-12,15-17H2,(H,35,39);1-7,10,14,18,20H,8-9,11-12H2,(H,28,32)(H,29,31);1-6H2;;/q;;;+1;-1/t24-,26?;18-,20?;;;/m00.../s1.

What are the key properties of sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride?

sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride has a molecular weight of 1252.96 g/mol, XLogP of 7.74, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(bromomethyl)piperidine;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;hydride is sourced from PubChem (CID 161099869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).