dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid

C87H99Cs2FN22O10 — CID 160942203

About dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid

dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid (PubChem CID 160942203) has the molecular formula C87H99Cs2FN22O10 and a molecular weight of 1897.70 g/mol. Its IUPAC name is dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid
• PubChem CID: 160942203
• Molecular Formula: C87H99Cs2FN22O10
• Molecular Weight: 1897.70 g/mol
• Exact Mass: 1896.60
• IUPAC Name: dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid
• SMILES: C[C@@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.Cc1c(C#N)ccnc1F.Cc1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)OCc2ccccc2)C1.Cc1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.Cc1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-n1nccn1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C22H23N7O.C21H24N4O2.C14H20N2O2.C13H18N4.C9H7N3O2.C7H5FN2.CH2O3.2Cs.H/c1-15-7-8-18(27-21-16(2)17(13-23)9-10-24-21)14-28(15)22(30)19-5-3-4-6-20(19)29-25-11-12-26-29;1-15-8-9-19(24-20-16(2)18(12-22)10-11-23-20)13-25(15)21(26)27-14-17-6-4-3-5-7-17;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-9-3-4-12(8-16-9)17-13-10(2)11(7-14)5-6-15-13;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;1-5-6(4-9)2-3-10-7(5)8;2-1-4-3;;;/h3-6,9-12,15,18H,7-8,14H2,1-2H3,(H,24,27);3-7,10-11,15,19H,8-9,13-14H2,1-2H3,(H,23,24);2-6,11,13H,7-10,15H2,1H3;5-6,9,12,16H,3-4,8H2,1-2H3,(H,15,17);1-6H,(H,13,14);2-3H,1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t15-,18-;15-,19-;11-,13-;9-,12-;;;;;;/m1111....../s1
• InChIKey: VMWYOMDSRKMOIH-YZTZEQJISA-M
• XLogP: 5.68
• TPSA: 448.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid?

The IUPAC name of dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid (CID 160942203) is dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid.

What is the SMILES notation for dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid?

The canonical SMILES for dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid is C[C@@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.Cc1c(C#N)ccnc1F.Cc1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)OCc2ccccc2)C1.Cc1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.Cc1c(C#N)ccnc1N[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-n1nccn1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid?

The InChIKey is VMWYOMDSRKMOIH-YZTZEQJISA-M. The full InChI is InChI=1S/C22H23N7O.C21H24N4O2.C14H20N2O2.C13H18N4.C9H7N3O2.C7H5FN2.CH2O3.2Cs.H/c1-15-7-8-18(27-21-16(2)17(13-23)9-10-24-21)14-28(15)22(30)19-5-3-4-6-20(19)29-25-11-12-26-29;1-15-8-9-19(24-20-16(2)18(12-22)10-11-23-20)13-25(15)21(26)27-14-17-6-4-3-5-7-17;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-9-3-4-12(8-16-9)17-13-10(2)11(7-14)5-6-15-13;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;1-5-6(4-9)2-3-10-7(5)8;2-1-4-3;;;/h3-6,9-12,15,18H,7-8,14H2,1-2H3,(H,24,27);3-7,10-11,15,19H,8-9,13-14H2,1-2H3,(H,23,24);2-6,11,13H,7-10,15H2,1H3;5-6,9,12,16H,3-4,8H2,1-2H3,(H,15,17);1-6H,(H,13,14);2-3H,1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t15-,18-;15-,19-;11-,13-;9-,12-;;;;;;/m1111....../s1.

What are the key properties of dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid?

dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid has a molecular weight of 1897.70 g/mol, XLogP of 5.68, 15 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-3-methyl-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoro-3-methylpyridine-4-carbonitrile;hydride;3-methyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 160942203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).