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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid

C52H66B2F12N12O5 — CID 159799807

About 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid (PubChem CID 159799807) has the molecular formula C52H66B2F12N12O5 and a molecular weight of 1188.78 g/mol. Its IUPAC name is 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid.

Molecular Properties

• Compound Name: 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid
• PubChem CID: 159799807
• Molecular Formula: C52H66B2F12N12O5
• Molecular Weight: 1188.78 g/mol
• Exact Mass: 1188.53
• IUPAC Name: 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid
• SMILES: CB(O)Nc1cc(CN2CCC(C)(F)CC2)ccn1.CB(O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.O=C(N(Cc1ncc(F)cc1F)C1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C26H31BF6N6O3.C13H21BFN3O.C13H14F5N3O/c1-27(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;1-13(15)4-7-18(8-5-13)10-11-3-6-16-12(9-11)17-14(2)19;14-8-5-10(15)11(20-6-8)7-21(12(22)13(16,17)18)9-1-3-19-4-2-9/h2,7,12-14,19,42H,3-6,8-11,15-16H2,1H3,(H,34,36);3,6,9,19H,4-5,7-8,10H2,1-2H3,(H,16,17);5-6,9,19H,1-4,7H2
• InChIKey: NJQJIKDQGMTJET-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 195.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.78
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid?

The IUPAC name of 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid (CID 159799807) is 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid.

What is the SMILES notation for 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid?

The canonical SMILES for 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid is CB(O)Nc1cc(CN2CCC(C)(F)CC2)ccn1.CB(O)Nc1cc(CN2CCC(F)(C(=O)N3CCC(N(Cc4ncc(F)cc4F)C(=O)C(F)(F)F)CC3)CC2)ccn1.O=C(N(Cc1ncc(F)cc1F)C1CCNCC1)C(F)(F)F.

What is the InChIKey of 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid?

The InChIKey is NJQJIKDQGMTJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BF6N6O3.C13H21BFN3O.C13H14F5N3O/c1-27(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;1-13(15)4-7-18(8-5-13)10-11-3-6-16-12(9-11)17-14(2)19;14-8-5-10(15)11(20-6-8)7-21(12(22)13(16,17)18)9-1-3-19-4-2-9/h2,7,12-14,19,42H,3-6,8-11,15-16H2,1H3,(H,34,36);3,6,9,19H,4-5,7-8,10H2,1-2H3,(H,16,17);5-6,9,19H,1-4,7H2.

What are the key properties of 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid has a molecular weight of 1188.78 g/mol, XLogP of 7.09, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-[(3,5-difluoro-2-pyridinyl)methyl]-2,2,2-trifluoro-N-piperidin-4-ylacetamide;N-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-methylboronamidic acid is sourced from PubChem (CID 159799807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).