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

C80H86F4N16O13 — CID 165015573

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

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 165015573) has the molecular formula C80H86F4N16O13 and a molecular weight of 1555.66 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-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;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 165015573
• Molecular Formula: C80H86F4N16O13
• Molecular Weight: 1555.66 g/mol
• Exact Mass: 1554.65
• IUPAC Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: C[C@@H]1CC[C@@H](c2ccc(F)cc2)CN1.C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
• InChI: InChI=1S/3C20H21FN4O3.C12H16FN.C8H7N3O4/c3*1-12-2-7-17(13-3-5-15(21)6-4-13)25(11-12)20(28)19(27)24-16-8-14(18(22)26)9-23-10-16;1-9-2-3-11(8-14-9)10-4-6-12(13)7-5-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*3-6,8-10,12,17H,2,7,11H2,1H3,(H2,22,26)(H,24,27);4-7,9,11,14H,2-3,8H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*12-,17+;9-,11-;/m1101./s1
• InChIKey: KJCBACAEESHDLI-ZQGVNZNZSA-N
• XLogP: 8.66
• TPSA: 450.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.66
LogP ≤ 5	8.66
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;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-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;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 165015573) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-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;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-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;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H](c2ccc(F)cc2)CN1.C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.

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

The InChIKey is KJCBACAEESHDLI-ZQGVNZNZSA-N. The full InChI is InChI=1S/3C20H21FN4O3.C12H16FN.C8H7N3O4/c3*1-12-2-7-17(13-3-5-15(21)6-4-13)25(11-12)20(28)19(27)24-16-8-14(18(22)26)9-23-10-16;1-9-2-3-11(8-14-9)10-4-6-12(13)7-5-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*3-6,8-10,12,17H,2,7,11H2,1H3,(H2,22,26)(H,24,27);4-7,9,11,14H,2-3,8H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*12-,17+;9-,11-;/m1101./s1.

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

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 1555.66 g/mol, XLogP of 8.66, 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;(2R,5S)-5-(4-fluorophenyl)-2-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 165015573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).