lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate

C80H68Cl5F4LiN12O11 — CID 159577437

IUPAClithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
SMILESCCC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1CC.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1N.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)[O-].COC(=O)c1cnccc1Cl.[Li+]
InChIInChI=1S/C21H19ClFN3O2.C20H17ClFN3O3.C19H15ClFN3O3.C13H12ClFN2O.C7H6ClNO2.Li/c1-3-17-19(25-18-7-8-24-11-15(18)20(27)4-2)10-14(21(28)26-17)13-9-12(22)5-6-16(13)23;1-3-16-18(24-17-6-7-23-10-14(17)20(27)28-2)9-13(19(26)25-16)12-8-11(21)4-5-15(12)22;1-2-15-17(23-16-5-6-22-9-13(16)19(26)27)8-12(18(25)24-15)11-7-10(20)3-4-14(11)21;1-2-12-11(16)6-9(13(18)17-12)8-5-7(14)3-4-10(8)15;1-11-7(10)5-4-9-3-2-6(5)8;/h5-11H,3-4H2,1-2H3,(H,24,25)(H,26,28);4-10H,3H2,1-2H3,(H,23,24)(H,25,26);3-9H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27);3-6H,2,16H2,1H3,(H,17,18);2-4H,1H3;/q;;;;;+1/p-1
InChIKeyMIOVOKYDKOSVSH-UHFFFAOYSA-M
MW1633.69 g/mol
LogP13.85
Rot. Bonds19

About lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate

lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate (PubChem CID 159577437) has the molecular formula C80H68Cl5F4LiN12O11 and a molecular weight of 1633.69 g/mol. Its IUPAC name is lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namelithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
PubChem CID159577437
Molecular FormulaC80H68Cl5F4LiN12O11
Molecular Weight1633.69 g/mol
Exact Mass1630.37
IUPAC Namelithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
SMILESCCC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1CC.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1N.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)[O-].COC(=O)c1cnccc1Cl.[Li+]
InChIInChI=1S/C21H19ClFN3O2.C20H17ClFN3O3.C19H15ClFN3O3.C13H12ClFN2O.C7H6ClNO2.Li/c1-3-17-19(25-18-7-8-24-11-15(18)20(27)4-2)10-14(21(28)26-17)13-9-12(22)5-6-16(13)23;1-3-16-18(24-17-6-7-23-10-14(17)20(27)28-2)9-13(19(26)25-16)12-8-11(21)4-5-15(12)22;1-2-15-17(23-16-5-6-22-9-13(16)19(26)27)8-12(18(25)24-15)11-7-10(20)3-4-14(11)21;1-2-12-11(16)6-9(13(18)17-12)8-5-7(14)3-4-10(8)15;1-11-7(10)5-4-9-3-2-6(5)8;/h5-11H,3-4H2,1-2H3,(H,24,25)(H,26,28);4-10H,3H2,1-2H3,(H,23,24)(H,25,26);3-9H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27);3-6H,2,16H2,1H3,(H,17,18);2-4H,1H3;/q;;;;;+1/p-1
InChIKeyMIOVOKYDKOSVSH-UHFFFAOYSA-M
XLogP13.85
TPSA354.91 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001633.69
LogP ≤ 513.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
The IUPAC name of lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate (CID 159577437) is lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate.
What is the SMILES notation for lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
The canonical SMILES for lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate is CCC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1CC.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1N.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.CCc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)[O-].COC(=O)c1cnccc1Cl.[Li+].
What is the InChIKey of lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
The InChIKey is MIOVOKYDKOSVSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClFN3O2.C20H17ClFN3O3.C19H15ClFN3O3.C13H12ClFN2O.C7H6ClNO2.Li/c1-3-17-19(25-18-7-8-24-11-15(18)20(27)4-2)10-14(21(28)26-17)13-9-12(22)5-6-16(13)23;1-3-16-18(24-17-6-7-23-10-14(17)20(27)28-2)9-13(19(26)25-16)12-8-11(21)4-5-15(12)22;1-2-15-17(23-16-5-6-22-9-13(16)19(26)27)8-12(18(25)24-15)11-7-10(20)3-4-14(11)21;1-2-12-11(16)6-9(13(18)17-12)8-5-7(14)3-4-10(8)15;1-11-7(10)5-4-9-3-2-6(5)8;/h5-11H,3-4H2,1-2H3,(H,24,25)(H,26,28);4-10H,3H2,1-2H3,(H,23,24)(H,25,26);3-9H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27);3-6H,2,16H2,1H3,(H,17,18);2-4H,1H3;/q;;;;;+1/p-1.
What are the key properties of lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate?
lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate has a molecular weight of 1633.69 g/mol, XLogP of 13.85, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-amino-3-(5-chloro-2-fluorophenyl)-6-ethyl-1H-pyridin-2-one;4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;3-(5-chloro-2-fluorophenyl)-6-ethyl-5-[(3-propanoyl-4-pyridinyl)amino]-1H-pyridin-2-one;methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-ethyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 159577437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).