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

C80H74F16N16O13 — CID 164947932

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

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164947932) has the molecular formula C80H74F16N16O13 and a molecular weight of 1771.54 g/mol. Its IUPAC name is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 164947932
• Molecular Formula: C80H74F16N16O13
• Molecular Weight: 1771.54 g/mol
• Exact Mass: 1770.54
• IUPAC Name: 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-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)c(F)c2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)c(F)c2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)c(F)c2)CC1(F)F.C[C@H]1CN[C@H](c2ccc(F)c(F)c2)CC1(F)F.NC(=O)c1cncc(NC(=O)C(=O)O)c1
• InChI: InChI=1S/3C20H18F4N4O3.C12H13F4N.C8H7N3O4/c3*1-10-9-28(16(6-20(10,23)24)11-2-3-14(21)15(22)5-11)19(31)18(30)27-13-4-12(17(25)29)7-26-8-13;1-7-6-17-11(5-12(7,15)16)8-2-3-9(13)10(14)4-8;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*2-5,7-8,10,16H,6,9H2,1H3,(H2,25,29)(H,27,30);2-4,7,11,17H,5-6H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*10-,16-;7-,11-;/m1000./s1
• InChIKey: ADEGMAIAZUDJGJ-WGDGOAQFSA-N
• XLogP: 10.40
• TPSA: 450.58 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	1771.54
LogP ≤ 5	10.40
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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164947932) is 2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-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)c(F)c2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)c(F)c2)CC1(F)F.C[C@H]1CN(C(=O)C(=O)Nc2cncc(C(N)=O)c2)[C@H](c2ccc(F)c(F)c2)CC1(F)F.C[C@H]1CN[C@H](c2ccc(F)c(F)c2)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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The InChIKey is ADEGMAIAZUDJGJ-WGDGOAQFSA-N. The full InChI is InChI=1S/3C20H18F4N4O3.C12H13F4N.C8H7N3O4/c3*1-10-9-28(16(6-20(10,23)24)11-2-3-14(21)15(22)5-11)19(31)18(30)27-13-4-12(17(25)29)7-26-8-13;1-7-6-17-11(5-12(7,15)16)8-2-3-9(13)10(14)4-8;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*2-5,7-8,10,16H,6,9H2,1H3,(H2,25,29)(H,27,30);2-4,7,11,17H,5-6H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*10-,16-;7-,11-;/m1000./s1.

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

2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 1771.54 g/mol, XLogP of 10.40, 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)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidine;bis(5-[[2-[(2S,5S)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-[[2-[(2R,5R)-2-(3,4-difluorophenyl)-4,4-difluoro-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164947932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).