lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate

C109H99BBrCl7F6LiN19O20 — CID 157254849

IUPAClithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate
SMILESCC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.CC(O)CN.CC(O)CNC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.COC(=O)c1cnccc1Cl.COC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.COC(=O)c1cnccc1Nc1cnc(OC)c(-c2cc(Cl)ccc2F)c1.COc1ncc(N)cc1-c1cc(Cl)ccc1F.COc1ncc(N)cc1Br.O.OB(O)c1cc(Cl)ccc1F.[Li+].[OH-]
InChIInChI=1S/C20H18ClFN4O3.C19H15ClFN3O3.C18H13ClFN3O3.C18H13ClFN3O2.C12H10ClFN2O.C7H6ClNO2.C6H5BClFO2.C6H7BrN2O.C3H9NO.Li.2H2O/c1-11(27)8-24-20(29)16-10-23-5-4-18(16)26-13-7-15(19(28)25-9-13)14-6-12(21)2-3-17(14)22;1-26-18-14(13-7-11(20)3-4-16(13)21)8-12(9-23-18)24-17-5-6-22-10-15(17)19(25)27-2;1-26-18(25)14-9-21-5-4-16(14)23-11-7-13(17(24)22-8-11)12-6-10(19)2-3-15(12)20;1-10(24)15-9-21-5-4-17(15)23-12-7-14(18(25)22-8-12)13-6-11(19)2-3-16(13)20;1-17-12-10(5-8(15)6-16-12)9-4-7(13)2-3-11(9)14;1-11-7(10)5-4-9-3-2-6(5)8;8-4-1-2-6(9)5(3-4)7(10)11;1-10-6-5(7)2-4(8)3-9-6;1-3(5)2-4;;;/h2-7,9-11,27H,8H2,1H3,(H,23,26)(H,24,29)(H,25,28);3-10H,1-2H3,(H,22,24);2-9H,1H3,(H,21,23)(H,22,24);2-9H,1H3,(H,21,23)(H,22,25);2-6H,15H2,1H3;2-4H,1H3;1-3,10-11H;2-3H,8H2,1H3;3,5H,2,4H2,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1
InChIKeyVYDJEFSKUAFXJY-UHFFFAOYSA-M
MW2454.92 g/mol
LogP17.07
Rot. Bonds25

About lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate

lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate (PubChem CID 157254849) has the molecular formula C109H99BBrCl7F6LiN19O20 and a molecular weight of 2454.92 g/mol. Its IUPAC name is lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate
PubChem CID157254849
Molecular FormulaC109H99BBrCl7F6LiN19O20
Molecular Weight2454.92 g/mol
Exact Mass2449.45
IUPAC Namelithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate
SMILESCC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.CC(O)CN.CC(O)CNC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.COC(=O)c1cnccc1Cl.COC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.COC(=O)c1cnccc1Nc1cnc(OC)c(-c2cc(Cl)ccc2F)c1.COc1ncc(N)cc1-c1cc(Cl)ccc1F.COc1ncc(N)cc1Br.O.OB(O)c1cc(Cl)ccc1F.[Li+].[OH-]
InChIInChI=1S/C20H18ClFN4O3.C19H15ClFN3O3.C18H13ClFN3O3.C18H13ClFN3O2.C12H10ClFN2O.C7H6ClNO2.C6H5BClFO2.C6H7BrN2O.C3H9NO.Li.2H2O/c1-11(27)8-24-20(29)16-10-23-5-4-18(16)26-13-7-15(19(28)25-9-13)14-6-12(21)2-3-17(14)22;1-26-18-14(13-7-11(20)3-4-16(13)21)8-12(9-23-18)24-17-5-6-22-10-15(17)19(25)27-2;1-26-18(25)14-9-21-5-4-16(14)23-11-7-13(17(24)22-8-11)12-6-10(19)2-3-15(12)20;1-10(24)15-9-21-5-4-17(15)23-12-7-14(18(25)22-8-12)13-6-11(19)2-3-16(13)20;1-17-12-10(5-8(15)6-16-12)9-4-7(13)2-3-11(9)14;1-11-7(10)5-4-9-3-2-6(5)8;8-4-1-2-6(9)5(3-4)7(10)11;1-10-6-5(7)2-4(8)3-9-6;1-3(5)2-4;;;/h2-7,9-11,27H,8H2,1H3,(H,23,26)(H,24,29)(H,25,28);3-10H,1-2H3,(H,22,24);2-9H,1H3,(H,21,23)(H,22,24);2-9H,1H3,(H,21,23)(H,22,25);2-6H,15H2,1H3;2-4H,1H3;1-3,10-11H;2-3H,8H2,1H3;3,5H,2,4H2,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1
InChIKeyVYDJEFSKUAFXJY-UHFFFAOYSA-M
XLogP17.07
TPSA623.06 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds25
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.92
LogP ≤ 517.07
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate?
The IUPAC name of lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate (CID 157254849) is lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate.
What is the SMILES notation for lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate?
The canonical SMILES for lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate is CC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.CC(O)CN.CC(O)CNC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.COC(=O)c1cnccc1Cl.COC(=O)c1cnccc1Nc1c[nH]c(=O)c(-c2cc(Cl)ccc2F)c1.COC(=O)c1cnccc1Nc1cnc(OC)c(-c2cc(Cl)ccc2F)c1.COc1ncc(N)cc1-c1cc(Cl)ccc1F.COc1ncc(N)cc1Br.O.OB(O)c1cc(Cl)ccc1F.[Li+].[OH-].
What is the InChIKey of lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate?
The InChIKey is VYDJEFSKUAFXJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18ClFN4O3.C19H15ClFN3O3.C18H13ClFN3O3.C18H13ClFN3O2.C12H10ClFN2O.C7H6ClNO2.C6H5BClFO2.C6H7BrN2O.C3H9NO.Li.2H2O/c1-11(27)8-24-20(29)16-10-23-5-4-18(16)26-13-7-15(19(28)25-9-13)14-6-12(21)2-3-17(14)22;1-26-18-14(13-7-11(20)3-4-16(13)21)8-12(9-23-18)24-17-5-6-22-10-15(17)19(25)27-2;1-26-18(25)14-9-21-5-4-16(14)23-11-7-13(17(24)22-8-11)12-6-10(19)2-3-15(12)20;1-10(24)15-9-21-5-4-17(15)23-12-7-14(18(25)22-8-12)13-6-11(19)2-3-16(13)20;1-17-12-10(5-8(15)6-16-12)9-4-7(13)2-3-11(9)14;1-11-7(10)5-4-9-3-2-6(5)8;8-4-1-2-6(9)5(3-4)7(10)11;1-10-6-5(7)2-4(8)3-9-6;1-3(5)2-4;;;/h2-7,9-11,27H,8H2,1H3,(H,23,26)(H,24,29)(H,25,28);3-10H,1-2H3,(H,22,24);2-9H,1H3,(H,21,23)(H,22,24);2-9H,1H3,(H,21,23)(H,22,25);2-6H,15H2,1H3;2-4H,1H3;1-3,10-11H;2-3H,8H2,1H3;3,5H,2,4H2,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1.
What are the key properties of lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate?
lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate has a molecular weight of 2454.92 g/mol, XLogP of 17.07, 25 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-[(3-acetyl-4-pyridinyl)amino]-3-(5-chloro-2-fluorophenyl)-1H-pyridin-2-one;1-aminopropan-2-ol;5-bromo-6-methoxypyridin-3-amine;(5-chloro-2-fluorophenyl)boronic acid;5-(5-chloro-2-fluorophenyl)-6-methoxypyridin-3-amine;4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-methoxy-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 157254849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).