dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate

C53H54ClCs2F2N13O11 — CID 158117990

IUPACdicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate
SMILESCF.C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3)CN1C(=O)c1ccccc1-n1nccn1.O=C1OCc2ccnc(Cl)c21.O=C1OCc2ccnc(F)c21.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C22H22N6O3.C15H19N5O.C7H4ClNO2.C7H4FNO2.CH3F.CH2O3.2Cs.H/c1-14-6-7-16(26-20-19-15(8-9-23-20)13-31-22(19)30)12-27(14)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;2*8-6-5-4(1-2-9-6)3-11-7(5)10;1-2;2-1-4-3;;;/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,23,26);2-5,8-9,11-12H,6-7,10,16H2,1H3;2*1-2H,3H2;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t14-,16-;11-,12-;;;;;;;/m11......./s1
InChIKeyQVJAVKJKTGQRHX-ATQRYKHYSA-M
MW1388.35 g/mol
LogP-0.91
Rot. Bonds7

About dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate

dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate (PubChem CID 158117990) has the molecular formula C53H54ClCs2F2N13O11 and a molecular weight of 1388.35 g/mol. Its IUPAC name is dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate.

Molecular Properties

Compound Namedicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate
PubChem CID158117990
Molecular FormulaC53H54ClCs2F2N13O11
Molecular Weight1388.35 g/mol
Exact Mass1387.18
IUPAC Namedicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate
SMILESCF.C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3)CN1C(=O)c1ccccc1-n1nccn1.O=C1OCc2ccnc(Cl)c21.O=C1OCc2ccnc(F)c21.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C22H22N6O3.C15H19N5O.C7H4ClNO2.C7H4FNO2.CH3F.CH2O3.2Cs.H/c1-14-6-7-16(26-20-19-15(8-9-23-20)13-31-22(19)30)12-27(14)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;2*8-6-5-4(1-2-9-6)3-11-7(5)10;1-2;2-1-4-3;;;/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,23,26);2-5,8-9,11-12H,6-7,10,16H2,1H3;2*1-2H,3H2;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t14-,16-;11-,12-;;;;;;;/m11......./s1
InChIKeyQVJAVKJKTGQRHX-ATQRYKHYSA-M
XLogP-0.91
TPSA307.02 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.35
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate with MolForge

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Related Compounds

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
1,1-dimethyl-4-[methyl-[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-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
CID 158195020
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
dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate
CID 161022363
tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate
CID 167661112

Frequently Asked Questions

What is the IUPAC name of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate?
The IUPAC name of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate (CID 158117990) is dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate.
What is the SMILES notation for dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate?
The canonical SMILES for dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate is CF.C[C@@H]1CC[C@@H](N)CN1C(=O)c1ccccc1-n1nccn1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3)CN1C(=O)c1ccccc1-n1nccn1.O=C1OCc2ccnc(Cl)c21.O=C1OCc2ccnc(F)c21.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate?
The InChIKey is QVJAVKJKTGQRHX-ATQRYKHYSA-M. The full InChI is InChI=1S/C22H22N6O3.C15H19N5O.C7H4ClNO2.C7H4FNO2.CH3F.CH2O3.2Cs.H/c1-14-6-7-16(26-20-19-15(8-9-23-20)13-31-22(19)30)12-27(14)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28;1-11-6-7-12(16)10-19(11)15(21)13-4-2-3-5-14(13)20-17-8-9-18-20;2*8-6-5-4(1-2-9-6)3-11-7(5)10;1-2;2-1-4-3;;;/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,23,26);2-5,8-9,11-12H,6-7,10,16H2,1H3;2*1-2H,3H2;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/t14-,16-;11-,12-;;;;;;;/m11......./s1.
What are the key properties of dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate?
dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate has a molecular weight of 1388.35 g/mol, XLogP of -0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;[(2R,5R)-5-amino-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;4-chloro-1H-furo[3,4-c]pyridin-3-one;4-fluoro-1H-furo[3,4-c]pyridin-3-one;fluoromethane;hydride;4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-1H-furo[3,4-c]pyridin-3-one;oxido formate is sourced from PubChem (CID 158117990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).