2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine

C84H90F16N16O9 — CID 164969527

About 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine (PubChem CID 164969527) has the molecular formula C84H90F16N16O9 and a molecular weight of 1771.71 g/mol. Its IUPAC name is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine.

Molecular Properties

• Compound Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine
• PubChem CID: 164969527
• Molecular Formula: C84H90F16N16O9
• Molecular Weight: 1771.71 g/mol
• Exact Mass: 1770.68
• IUPAC Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc(F)c(F)c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(F)c(F)c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(F)c(F)c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CN[C@H](c2ccc(F)c(F)c2)CC1(F)F
• InChI: InChI=1S/3C21H22F4N4O2.C12H13F4N.C9H11N3O3/c3*1-3-12-6-14(9-27-18(12)26)28-19(30)20(31)29-10-11(2)21(24,25)8-17(29)13-4-5-15(22)16(23)7-13;1-7-6-17-11(5-12(7,15)16)8-2-3-9(13)10(14)4-8;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h3*4-7,9,11,17H,3,8,10H2,1-2H3,(H2,26,27)(H,28,30);2-4,7,11,17H,5-6H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t3*11-,17-;7-,11-;/m1000./s1
• InChIKey: CXVGNXHWEHNVBE-JACIHZNNSA-N
• XLogP: 14.58
• TPSA: 382.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1771.71
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine?

The IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine (CID 164969527) is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine.

What is the SMILES notation for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine?

The canonical SMILES for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)C(F)(F)C[C@@H]2c2ccc(F)c(F)c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(F)c(F)c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(F)c(F)c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CN[C@H](c2ccc(F)c(F)c2)CC1(F)F.

What is the InChIKey of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine?

The InChIKey is CXVGNXHWEHNVBE-JACIHZNNSA-N. The full InChI is InChI=1S/3C21H22F4N4O2.C12H13F4N.C9H11N3O3/c3*1-3-12-6-14(9-27-18(12)26)28-19(30)20(31)29-10-11(2)21(24,25)8-17(29)13-4-5-15(22)16(23)7-13;1-7-6-17-11(5-12(7,15)16)8-2-3-9(13)10(14)4-8;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h3*4-7,9,11,17H,3,8,10H2,1-2H3,(H2,26,27)(H,28,30);2-4,7,11,17H,5-6H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t3*11-,17-;7-,11-;/m1000./s1.

What are the key properties of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine?

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine has a molecular weight of 1771.71 g/mol, XLogP of 14.58, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetamide;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine is sourced from PubChem (CID 164969527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).