[4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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

C78H95B2F15N18O7 — CID 160655424

About [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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 160655424) has the molecular formula C78H95B2F15N18O7 and a molecular weight of 1703.33 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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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: 160655424
• Molecular Formula: C78H95B2F15N18O7
• Molecular Weight: 1703.33 g/mol
• Exact Mass: 1702.76
• IUPAC Name: [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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=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/C27H31BF6N6O3.C26H31BF6N6O3.C25H33F3N6O/c1-2-40(28-43)23-13-18(3-8-35-23)16-37-11-6-26(31,7-12-37)24(41)38-9-4-20(5-10-38)39(25(42)27(32,33)34)17-22-21(30)14-19(29)15-36-22;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/h3,8,13-15,20H,2,4-7,9-12,16-17H2,1H3;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: RKZBVYJEAGPPSG-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 265.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.33
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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 160655424) is [4-[(3,5-difluoro-2-pyridinyl)methylamino]piperidin-1-yl]-[1-[[2-(ethylamino)-4-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methanone;N-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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=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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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 RKZBVYJEAGPPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BF6N6O3.C26H31BF6N6O3.C25H33F3N6O/c1-2-40(28-43)23-13-18(3-8-35-23)16-37-11-6-26(31,7-12-37)24(41)38-9-4-20(5-10-38)39(25(42)27(32,33)34)17-22-21(30)14-19(29)15-36-22;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/h3,8,13-15,20H,2,4-7,9-12,16-17H2,1H3;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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 1703.33 g/mol, XLogP of 9.87, 25 rotatable bonds, 4 hydrogen bond donors, and 19 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-[(3,5-difluoro-2-pyridinyl)methyl]-N-[1-[1-[[2-[ethyl(oxoboranyl)amino]-4-pyridinyl]methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-2,2,2-trifluoroacetamide;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 160655424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).