lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate

C50H27BrCl5F9LiN11O12 — CID 158037793

IUPAClithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cl)cc1F.Fc1cc(Cl)cnc1Br.Fc1cc(Cl)cnc1F.NC(=O)c1cnc(C(=O)O)c(F)c1.O=C([O-])c1ncc(Cl)cc1F.O=c1[nH]cc(Cl)cc1F.[C-]#[N+]c1cnc(C(=O)O)c(F)c1.[C-]#[N+]c1cnc(C(=O)OC)c(F)c1.[Li+]
InChIInChI=1S/C8H5FN2O2.C7H5ClFNO2.C7H5FN2O3.C7H3FN2O2.C6H3ClFNO2.C5H2BrClFN.C5H2ClF2N.C5H3ClFNO.Li/c1-10-5-3-6(9)7(11-4-5)8(12)13-2;1-12-7(11)6-5(9)2-4(8)3-10-6;8-4-1-3(6(9)11)2-10-5(4)7(12)13;1-9-4-2-5(8)6(7(11)12)10-3-4;7-3-1-4(8)5(6(10)11)9-2-3;6-5-4(8)1-3(7)2-9-5;6-3-1-4(7)5(8)9-2-3;6-3-1-4(7)5(9)8-2-3;/h3-4H,2H3;2-3H,1H3;1-2H,(H2,9,11)(H,12,13);2-3H,(H,11,12);1-2H,(H,10,11);2*1-2H;1-2H,(H,8,9);/q;;;;;;;;+1/p-1
InChIKeyFHYYXOVHJWLVHZ-UHFFFAOYSA-M
MW1408.92 g/mol
LogP7.77
Rot. Bonds6

About lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate

lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate (PubChem CID 158037793) has the molecular formula C50H27BrCl5F9LiN11O12 and a molecular weight of 1408.92 g/mol. Its IUPAC name is lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate.

Molecular Properties

Compound Namelithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate
PubChem CID158037793
Molecular FormulaC50H27BrCl5F9LiN11O12
Molecular Weight1408.92 g/mol
Exact Mass1404.95
IUPAC Namelithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Cl)cc1F.Fc1cc(Cl)cnc1Br.Fc1cc(Cl)cnc1F.NC(=O)c1cnc(C(=O)O)c(F)c1.O=C([O-])c1ncc(Cl)cc1F.O=c1[nH]cc(Cl)cc1F.[C-]#[N+]c1cnc(C(=O)O)c(F)c1.[C-]#[N+]c1cnc(C(=O)OC)c(F)c1.[Li+]
InChIInChI=1S/C8H5FN2O2.C7H5ClFNO2.C7H5FN2O3.C7H3FN2O2.C6H3ClFNO2.C5H2BrClFN.C5H2ClF2N.C5H3ClFNO.Li/c1-10-5-3-6(9)7(11-4-5)8(12)13-2;1-12-7(11)6-5(9)2-4(8)3-10-6;8-4-1-3(6(9)11)2-10-5(4)7(12)13;1-9-4-2-5(8)6(7(11)12)10-3-4;7-3-1-4(8)5(6(10)11)9-2-3;6-5-4(8)1-3(7)2-9-5;6-3-1-4(7)5(8)9-2-3;6-3-1-4(7)5(9)8-2-3;/h3-4H,2H3;2-3H,1H3;1-2H,(H2,9,11)(H,12,13);2-3H,(H,11,12);1-2H,(H,10,11);2*1-2H;1-2H,(H,8,9);/q;;;;;;;;+1/p-1
InChIKeyFHYYXOVHJWLVHZ-UHFFFAOYSA-M
XLogP7.77
TPSA342.23 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.92
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
5-Carbamoyl-3-chloropyridine-2-carboxylic acid;tetrakis(carbon dioxide);3-chloro-5-ethylpyridine-2-carboxylic acid;3-chloro-5-isocyanopyridine-2-carboxylic acid;ethyl 5-ethyl-1-oxidopyridin-1-ium-2-carboxylate;ethyl 5-ethylpyridine-2-carboxylate;5-ethyl-1-oxidopyridin-1-ium-2-carboxylic acid
CID 157812732
5-amino-3-chloro-N,N-dimethylpyridine-2-carboxamide;tert-butyl 2-[5-chloro-6-(dimethylcarbamoyl)-3-pyridinyl]acetate;5-chloro-6-ethoxycarbonylpyridine-3-carboxylic acid;3-chloro-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridine-2-carboxylic acid;ethyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyridine-2-carboxylate
CID 159419793
5-Bromo-3-formylpyridine-2-carboxylic acid;3,5-dibromopyridine-2-carboxylic acid;3-(difluoromethyl)-5-isocyanopyridine-2-carboxylic acid;methane;methyl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate;methyl 5-bromo-3-formylpyridine-2-carboxylate;methyl 3-(difluoromethyl)-5-isocyanopyridine-2-carboxylate
CID 161787797

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate?
The IUPAC name of lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate (CID 158037793) is lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate.
What is the SMILES notation for lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate?
The canonical SMILES for lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate is COC(=O)c1ncc(Cl)cc1F.Fc1cc(Cl)cnc1Br.Fc1cc(Cl)cnc1F.NC(=O)c1cnc(C(=O)O)c(F)c1.O=C([O-])c1ncc(Cl)cc1F.O=c1[nH]cc(Cl)cc1F.[C-]#[N+]c1cnc(C(=O)O)c(F)c1.[C-]#[N+]c1cnc(C(=O)OC)c(F)c1.[Li+].
What is the InChIKey of lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate?
The InChIKey is FHYYXOVHJWLVHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5FN2O2.C7H5ClFNO2.C7H5FN2O3.C7H3FN2O2.C6H3ClFNO2.C5H2BrClFN.C5H2ClF2N.C5H3ClFNO.Li/c1-10-5-3-6(9)7(11-4-5)8(12)13-2;1-12-7(11)6-5(9)2-4(8)3-10-6;8-4-1-3(6(9)11)2-10-5(4)7(12)13;1-9-4-2-5(8)6(7(11)12)10-3-4;7-3-1-4(8)5(6(10)11)9-2-3;6-5-4(8)1-3(7)2-9-5;6-3-1-4(7)5(8)9-2-3;6-3-1-4(7)5(9)8-2-3;/h3-4H,2H3;2-3H,1H3;1-2H,(H2,9,11)(H,12,13);2-3H,(H,11,12);1-2H,(H,10,11);2*1-2H;1-2H,(H,8,9);/q;;;;;;;;+1/p-1.
What are the key properties of lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate?
lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate has a molecular weight of 1408.92 g/mol, XLogP of 7.77, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-5-chloro-3-fluoropyridine;5-carbamoyl-3-fluoropyridine-2-carboxylic acid;5-chloro-2,3-difluoropyridine;5-chloro-3-fluoropyridine-2-carboxylate;5-chloro-3-fluoro-1H-pyridin-2-one;3-fluoro-5-isocyanopyridine-2-carboxylic acid;methyl 5-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-5-isocyanopyridine-2-carboxylate is sourced from PubChem (CID 158037793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).