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

C81H89Cs2FN24O10 — CID 157467027

IUPACdicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid
SMILESC[C@@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.N#Cc1ccnc(F)c1.O=C(O)c1ccccc1-n1ncnn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C20H20N8O.C20H22N4O2.C14H20N2O2.C12H16N4.C8H6N4O2.C6H3FN2.CH2O3.2Cs.H/c1-14-6-7-16(25-19-10-15(11-21)8-9-22-19)12-27(14)20(29)17-4-2-3-5-18(17)28-24-13-23-26-28;1-15-7-8-18(23-19-11-17(12-21)9-10-22-19)13-24(15)20(25)26-14-16-5-3-2-4-6-16;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-9-2-3-11(8-15-9)16-12-6-10(7-13)4-5-14-12;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;7-6-3-5(4-8)1-2-9-6;2-1-4-3;;;/h2-5,8-10,13-14,16H,6-7,12H2,1H3,(H,22,25);2-6,9-11,15,18H,7-8,13-14H2,1H3,(H,22,23);2-6,11,13H,7-10,15H2,1H3;4-6,9,11,15H,2-3,8H2,1H3,(H,14,16);1-5H,(H,13,14);1-3H;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t14-,16-;15-,18-;11-,13-;9-,11-;;;;;;/m1111....../s1
InChIKeyAJZUBODTJIFSMR-QKXYCBNHSA-M
MW1843.57 g/mol
LogP3.24
Rot. Bonds15

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

dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid (PubChem CID 157467027) has the molecular formula C81H89Cs2FN24O10 and a molecular weight of 1843.57 g/mol. Its IUPAC name is dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid.

Molecular Properties

Compound Namedicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid
PubChem CID157467027
Molecular FormulaC81H89Cs2FN24O10
Molecular Weight1843.57 g/mol
Exact Mass1842.53
IUPAC Namedicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid
SMILESC[C@@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.N#Cc1ccnc(F)c1.O=C(O)c1ccccc1-n1ncnn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C20H20N8O.C20H22N4O2.C14H20N2O2.C12H16N4.C8H6N4O2.C6H3FN2.CH2O3.2Cs.H/c1-14-6-7-16(25-19-10-15(11-21)8-9-22-19)12-27(14)20(29)17-4-2-3-5-18(17)28-24-13-23-26-28;1-15-7-8-18(23-19-11-17(12-21)9-10-22-19)13-24(15)20(25)26-14-16-5-3-2-4-6-16;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-9-2-3-11(8-15-9)16-12-6-10(7-13)4-5-14-12;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;7-6-3-5(4-8)1-2-9-6;2-1-4-3;;;/h2-5,8-10,13-14,16H,6-7,12H2,1H3,(H,22,25);2-6,9-11,15,18H,7-8,13-14H2,1H3,(H,22,23);2-6,11,13H,7-10,15H2,1H3;4-6,9,11,15H,2-3,8H2,1H3,(H,14,16);1-5H,(H,13,14);1-3H;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t14-,16-;15-,18-;11-,13-;9-,11-;;;;;;/m1111....../s1
InChIKeyAJZUBODTJIFSMR-QKXYCBNHSA-M
XLogP3.24
TPSA474.11 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.57
LogP ≤ 53.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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'}

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

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Related Compounds

dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate
CID 157570118
[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-(2-aminophenyl)methanone;copper(1+);ethane-1,2-diimine;2-fluoro-4-iodopyridine-3-carbaldehyde;2-fluoro-4-iodopyridine-3-carboxylic acid;2-fluoropyridine;methanol;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate;methyl 2-fluoro-4-iodopyridine-3-carboxylate;methyliminophosphane;cyanide
CID 157834855
[(2R,4R)-4-amino-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;copper(1+);2-fluoro-4-iodopyridine-3-carbaldehyde;2-fluoro-4-iodopyridine-3-carboxylic acid;2-fluoropyridine;methanol;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate;methyl 2-fluoro-4-iodopyridine-3-carboxylate;methyliminophosphane;cyanide
CID 157882155
dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid
CID 158038148
tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
CID 158791041
dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 4-cyano-2-fluoropyridine-3-carboxylate;methyl 4-cyano-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate;hydrochloride
CID 159252173
dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;hydride;methyl 2-fluoropyridine-3-carboxylate;methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate;oxido formate
CID 159915100
dicesium;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid
CID 160522277
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

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-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid?
The IUPAC name of dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid (CID 157467027) is dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-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-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid?
The canonical SMILES for dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid is C[C@@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)OCc1ccccc1.C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.N#Cc1ccnc(F)c1.O=C(O)c1ccccc1-n1ncnn1.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-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid?
The InChIKey is AJZUBODTJIFSMR-QKXYCBNHSA-M. The full InChI is InChI=1S/C20H20N8O.C20H22N4O2.C14H20N2O2.C12H16N4.C8H6N4O2.C6H3FN2.CH2O3.2Cs.H/c1-14-6-7-16(25-19-10-15(11-21)8-9-22-19)12-27(14)20(29)17-4-2-3-5-18(17)28-24-13-23-26-28;1-15-7-8-18(23-19-11-17(12-21)9-10-22-19)13-24(15)20(25)26-14-16-5-3-2-4-6-16;1-11-7-8-13(15)9-16(11)14(17)18-10-12-5-3-2-4-6-12;1-9-2-3-11(8-15-9)16-12-6-10(7-13)4-5-14-12;13-8(14)6-3-1-2-4-7(6)12-10-5-9-11-12;7-6-3-5(4-8)1-2-9-6;2-1-4-3;;;/h2-5,8-10,13-14,16H,6-7,12H2,1H3,(H,22,25);2-6,9-11,15,18H,7-8,13-14H2,1H3,(H,22,23);2-6,11,13H,7-10,15H2,1H3;4-6,9,11,15H,2-3,8H2,1H3,(H,14,16);1-5H,(H,13,14);1-3H;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t14-,16-;15-,18-;11-,13-;9-,11-;;;;;;/m1111....../s1.
What are the key properties of dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid?
dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid has a molecular weight of 1843.57 g/mol, XLogP of 3.24, 15 rotatable bonds, 6 hydrogen bond donors, and 30 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-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid is sourced from PubChem (CID 157467027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).