2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate

C19H26Cl2FN4O7P — CID 54576070

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.CP(=O)(O)CCC(N)C(=O)O.N
InChIInChI=1S/C14H11Cl2FN2O3.C5H12NO4P.H3N/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;1-11(9,10)3-2-4(6)5(7)8;/h3-5H,1-2H3,(H2,18,19);4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
InChIKeyNACYTOMJFAVKQH-UHFFFAOYSA-N
MW543.32 g/mol
LogP3.42
Rot. Bonds7

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 54576070) has the molecular formula C19H26Cl2FN4O7P and a molecular weight of 543.32 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
PubChem CID54576070
Molecular FormulaC19H26Cl2FN4O7P
Molecular Weight543.32 g/mol
Exact Mass542.09
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.CP(=O)(O)CCC(N)C(=O)O.N
InChIInChI=1S/C14H11Cl2FN2O3.C5H12NO4P.H3N/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;1-11(9,10)3-2-4(6)5(7)8;/h3-5H,1-2H3,(H2,18,19);4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
InChIKeyNACYTOMJFAVKQH-UHFFFAOYSA-N
XLogP3.42
TPSA210.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.32
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 76853151
1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone
CID 158247389
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid;N,N-diethylethanamine
CID 66766863
methyl 3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-4-methylpyridine-2-carboxylate
CID 138549772
methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90415314
methyl 4-amino-3-chloro-6-[4-chloro-2-fluoro-3-(methylamino)phenyl]pyridine-2-carboxylate
CID 68598377
1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-methylpropoxy)ethanone
CID 148662657
methyl 4-amino-3-chloro-6-[4-chloro-2-fluoro-3-(1-fluoropropyl)phenyl]pyridine-2-carboxylate
CID 68599293
methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-formylphenyl)pyridine-2-carboxylate
CID 129168945
methyl 4-amino-3-chloro-6-(4-chloro-2-ethyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90441333
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4-chlorophenyl)methoxy]pyridine-2-carboxamide
CID 59471265
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
CID 67419415

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate (CID 54576070) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.CP(=O)(O)CCC(N)C(=O)O.N.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
The InChIKey is NACYTOMJFAVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O3.C5H12NO4P.H3N/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;1-11(9,10)3-2-4(6)5(7)8;/h3-5H,1-2H3,(H2,18,19);4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3.
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 543.32 g/mol, XLogP of 3.42, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 54576070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).