[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid

C79H99B2F15N18O7 — CID 159675576

About [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid

[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid (PubChem CID 159675576) has the molecular formula C79H99B2F15N18O7 and a molecular weight of 1719.37 g/mol. Its IUPAC name is [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
• PubChem CID: 159675576
• Molecular Formula: C79H99B2F15N18O7
• Molecular Weight: 1719.37 g/mol
• Exact Mass: 1718.79
• IUPAC Name: [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid
• SMILES: CB(O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.CCN(B(C)O)c1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.CCNc1cc(CN2CCC(F)(C(=O)N3CCC(NCc4ncc(F)cc4F)CC3)CC2)ccn1
• InChI: InChI=1S/C28H35BF6N6O3.C26H31BF6N6O3.C25H33F3N6O/c1-3-41(29(2)44)24-14-19(4-9-36-24)17-38-12-7-27(32,8-13-38)25(42)39-10-5-21(6-11-39)40(26(43)28(33,34)35)18-23-22(31)15-20(30)16-37-23;1-27(42)36-22-12-17(2-7-34-22)15-37-10-5-25(30,6-11-37)23(40)38-8-3-19(4-9-38)39(24(41)26(31,32)33)16-21-20(29)13-18(28)14-35-21;1-2-29-23-13-18(3-8-30-23)17-33-11-6-25(28,7-12-33)24(35)34-9-4-20(5-10-34)31-16-22-21(27)14-19(26)15-32-22/h4,9,14-16,21,44H,3,5-8,10-13,17-18H2,1-2H3;2,7,12-14,19,42H,3-6,8-11,15-16H2,1H3,(H,34,36);3,8,13-15,20,31H,2,4-7,9-12,16-17H2,1H3,(H,29,30)
• InChIKey: MUOBSGWQSYOSJO-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 268.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.37
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

The IUPAC name of [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid (CID 159675576) is [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid.

What is the SMILES notation for [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

The canonical SMILES for [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid is CB(O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.CCN(B(C)O)c1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.CCNc1cc(CN2CCC(F)(C(=O)N3CCC(NCc4ncc(F)cc4F)CC3)CC2)ccn1.

What is the InChIKey of [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

The InChIKey is MUOBSGWQSYOSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BF6N6O3.C26H31BF6N6O3.C25H33F3N6O/c1-3-41(29(2)44)24-14-19(4-9-36-24)17-38-12-7-27(32,8-13-38)25(42)39-10-5-21(6-11-39)40(26(43)28(33,34)35)18-23-22(31)15-20(30)16-37-23;1-27(42)36-22-12-17(2-7-34-22)15-37-10-5-25(30,6-11-37)23(40)38-8-3-19(4-9-38)39(24(41)26(31,32)33)16-21-20(29)13-18(28)14-35-21;1-2-29-23-13-18(3-8-30-23)17-33-11-6-25(28,7-12-33)24(35)34-9-4-20(5-10-34)31-16-22-21(27)14-19(26)15-32-22/h4,9,14-16,21,44H,3,5-8,10-13,17-18H2,1-2H3;2,7,12-14,19,42H,3-6,8-11,15-16H2,1H3,(H,34,36);3,8,13-15,20,31H,2,4-7,9-12,16-17H2,1H3,(H,29,30).

What are the key properties of [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid?

[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid has a molecular weight of 1719.37 g/mol, XLogP of 10.01, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-N-ethyl-methylboronamidic acid;N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]-methylboronamidic acid is sourced from PubChem (CID 159675576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).