2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C80H78F12N16O13 — CID 165058501

About 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 165058501) has the molecular formula C80H78F12N16O13 and a molecular weight of 1699.58 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 165058501
• Molecular Formula: C80H78F12N16O13
• Molecular Weight: 1699.58 g/mol
• Exact Mass: 1698.57
• IUPAC Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@@H](c2ccc(F)cc2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)cc2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)cc2)CC1(F)F.C[C@H]1CN[C@H](c2ccc(F)cc2)CC1(F)F.NC(=O)c1cncc(NC(=O)C(=O)O)c1
• InChI: InChI=1S/3C20H19F3N4O3.C12H14F3N.C8H7N3O4/c3*1-11-10-27(16(7-20(11,22)23)12-2-4-14(21)5-3-12)19(30)18(29)26-15-6-13(17(24)28)8-25-9-15;1-8-7-16-11(6-12(8,14)15)9-2-4-10(13)5-3-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*2-6,8-9,11,16H,7,10H2,1H3,(H2,24,28)(H,26,29);2-5,8,11,16H,6-7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*11-,16-;8-,11-;/m1000./s1
• InChIKey: QUYNTNAHCVBYTK-VYMHCIDESA-N
• XLogP: 9.84
• TPSA: 450.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.58
LogP ≤ 5	9.84
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-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 165058501) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@@H](c2ccc(F)cc2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)cc2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)cc2)CC1(F)F.C[C@H]1CN[C@H](c2ccc(F)cc2)CC1(F)F.NC(=O)c1cncc(NC(=O)C(=O)O)c1.

What is the InChIKey of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The InChIKey is QUYNTNAHCVBYTK-VYMHCIDESA-N. The full InChI is InChI=1S/3C20H19F3N4O3.C12H14F3N.C8H7N3O4/c3*1-11-10-27(16(7-20(11,22)23)12-2-4-14(21)5-3-12)19(30)18(29)26-15-6-13(17(24)28)8-25-9-15;1-8-7-16-11(6-12(8,14)15)9-2-4-10(13)5-3-9;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*2-6,8-9,11,16H,7,10H2,1H3,(H2,24,28)(H,26,29);2-5,8,11,16H,6-7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*11-,16-;8-,11-;/m1000./s1.

What are the key properties of 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 1699.58 g/mol, XLogP of 9.84, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidine;bis(5-[[2-[(2S,5S)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-4,4-difluoro-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 165058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).