3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride

C21H26Cl3N5O5 — CID 159531683

IUPAC3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)c1ncc(Cl)cc1N)C1CCCCC1.Cl.Nc1cc(Cl)cnc1C(=O)O
InChIInChI=1S/C15H20ClN3O3.C6H5ClN2O2.ClH/c1-22-15(21)12(9-5-3-2-4-6-9)19-14(20)13-11(17)7-10(16)8-18-13;7-3-1-4(8)5(6(10)11)9-2-3;/h7-9,12H,2-6,17H2,1H3,(H,19,20);1-2H,8H2,(H,10,11);1H/t12-;;/m0../s1
InChIKeyMDBPQOYECHTUBH-LTCKWSDVSA-N
MW534.83 g/mol
LogP3.61
Rot. Bonds5

About 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride

3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride (PubChem CID 159531683) has the molecular formula C21H26Cl3N5O5 and a molecular weight of 534.83 g/mol. Its IUPAC name is 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride.

Molecular Properties

Compound Name3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride
PubChem CID159531683
Molecular FormulaC21H26Cl3N5O5
Molecular Weight534.83 g/mol
Exact Mass533.10
IUPAC Name3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)c1ncc(Cl)cc1N)C1CCCCC1.Cl.Nc1cc(Cl)cnc1C(=O)O
InChIInChI=1S/C15H20ClN3O3.C6H5ClN2O2.ClH/c1-22-15(21)12(9-5-3-2-4-6-9)19-14(20)13-11(17)7-10(16)8-18-13;7-3-1-4(8)5(6(10)11)9-2-3;/h7-9,12H,2-6,17H2,1H3,(H,19,20);1-2H,8H2,(H,10,11);1H/t12-;;/m0../s1
InChIKeyMDBPQOYECHTUBH-LTCKWSDVSA-N
XLogP3.61
TPSA170.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.83
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-aminopyridine-2-carbonyl)amino]-2-cyclohexylacetic acid
CID 104741907
5-chloro-3-cyclohexylpyridine-2-carboxylic acid
CID 84727953
[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]azanium;methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate;1-pyrazin-2-ylethanone;hydrochloride
CID 157107091
2-[(3-amino-4-chlorobenzoyl)amino]-2-cyclohexylacetic acid
CID 61159785
methyl 2-cyclooctyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 146524756
2-cyclohexyl-2-[(3,5-dichlorobenzoyl)amino]acetic acid
CID 61014510
3-amino-6-bromo-1-benzofuran-2-carboxylic acid;methyl (2S)-2-[(3-amino-6-bromo-1-benzofuran-2-carbonyl)amino]-2-cyclohexylacetate
CID 162002163
(2S)-2-[[5-amino-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 69349381
(3-amino-5-chloro-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 130268254
3-amino-5-chloro-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
CID 140754648
methyl (2S)-2-cycloheptyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetate
CID 170982661
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride?
The IUPAC name of 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride (CID 159531683) is 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride.
What is the SMILES notation for 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride?
The canonical SMILES for 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride is COC(=O)[C@@H](NC(=O)c1ncc(Cl)cc1N)C1CCCCC1.Cl.Nc1cc(Cl)cnc1C(=O)O.
What is the InChIKey of 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride?
The InChIKey is MDBPQOYECHTUBH-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H20ClN3O3.C6H5ClN2O2.ClH/c1-22-15(21)12(9-5-3-2-4-6-9)19-14(20)13-11(17)7-10(16)8-18-13;7-3-1-4(8)5(6(10)11)9-2-3;/h7-9,12H,2-6,17H2,1H3,(H,19,20);1-2H,8H2,(H,10,11);1H/t12-;;/m0../s1.
What are the key properties of 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride?
3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride has a molecular weight of 534.83 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloropyridine-2-carboxylic acid;methyl (2S)-2-[(3-amino-5-chloropyridine-2-carbonyl)amino]-2-cyclohexylacetate;hydrochloride is sourced from PubChem (CID 159531683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).