[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid

C38H45BBrF7N10O2 — CID 159995858

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid (PubChem CID 159995858) has the molecular formula C38H45BBrF7N10O2 and a molecular weight of 897.55 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid
• PubChem CID: 159995858
• Molecular Formula: C38H45BBrF7N10O2
• Molecular Weight: 897.55 g/mol
• Exact Mass: 896.29
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCC(Nc2ncc(F)cc2F)CC1.Fc1cnc(Br)c(F)c1.Nc1cc(CN2CCC(F)(C(=O)N3CCC(Nc4ncc(F)cc4F)CC3)CC2)ccn1
• InChI: InChI=1S/C22H27F3N6O.C11H16BF2N3O.C5H2BrF2N/c23-16-12-18(24)20(28-13-16)29-17-2-7-31(8-3-17)21(32)22(25)4-9-30(10-5-22)14-15-1-6-27-19(26)11-15;1-12(18)17-4-2-9(3-5-17)16-11-10(14)6-8(13)7-15-11;6-5-4(8)1-3(7)2-9-5/h1,6,11-13,17H,2-5,7-10,14H2,(H2,26,27)(H,28,29);6-7,9,18H,2-5H2,1H3,(H,15,16);1-2H
• InChIKey: OHNLLUXLYSWVFU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 148.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid (CID 159995858) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(Nc2ncc(F)cc2F)CC1.Fc1cnc(Br)c(F)c1.Nc1cc(CN2CCC(F)(C(=O)N3CCC(Nc4ncc(F)cc4F)CC3)CC2)ccn1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?

The InChIKey is OHNLLUXLYSWVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O.C11H16BF2N3O.C5H2BrF2N/c23-16-12-18(24)20(28-13-16)29-17-2-7-31(8-3-17)21(32)22(25)4-9-30(10-5-22)14-15-1-6-27-19(26)11-15;1-12(18)17-4-2-9(3-5-17)16-11-10(14)6-8(13)7-15-11;6-5-4(8)1-3(7)2-9-5/h1,6,11-13,17H,2-5,7-10,14H2,(H2,26,27)(H,28,29);6-7,9,18H,2-5H2,1H3,(H,15,16);1-2H.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid?

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid has a molecular weight of 897.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone;2-bromo-3,5-difluoropyridine;[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 159995858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).