2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate

C27H19Cl4FN4O6 — CID 157130067

IUPAC2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(NC(=O)c2cccnc2Cl)c1.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl
InChIInChI=1S/C15H12ClFN2O3.C6H3Cl2NO.C6H4ClNO2/c1-2-22-15(21)9-6-10(17)8-11(7-9)19-14(20)12-4-3-5-18-13(12)16;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5/h3-8H,2H2,1H3,(H,19,20);1-3H;1-3H,(H,9,10)
InChIKeyAIYRMXWEBKBAFX-UHFFFAOYSA-N
MW656.28 g/mol
LogP6.85
Rot. Bonds6

About 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate

2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate (PubChem CID 157130067) has the molecular formula C27H19Cl4FN4O6 and a molecular weight of 656.28 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Name2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate
PubChem CID157130067
Molecular FormulaC27H19Cl4FN4O6
Molecular Weight656.28 g/mol
Exact Mass654.00
IUPAC Name2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(NC(=O)c2cccnc2Cl)c1.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl
InChIInChI=1S/C15H12ClFN2O3.C6H3Cl2NO.C6H4ClNO2/c1-2-22-15(21)9-6-10(17)8-11(7-9)19-14(20)12-4-3-5-18-13(12)16;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5/h3-8H,2H2,1H3,(H,19,20);1-3H;1-3H,(H,9,10)
InChIKeyAIYRMXWEBKBAFX-UHFFFAOYSA-N
XLogP6.85
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.28
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-chloro-2-fluoro-5-methoxycarbonyl-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 53847634
Ethyl 3-[(2-chloropyridine-3-carbonyl)-(methoxymethyl)amino]-5-fluorobenzoate
CID 124134674
Ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate
CID 124134855
4-(3-Chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 157478948
4-(3-Chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 161083116
2-Amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 161277502
5-[4-[[3-Fluoro-4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid
CID 171836532
5-[5-Fluoro-4-[[4-(phenylmethoxymethyl)phenyl]carbamoyl]-2-pyridinyl]-2-methylpyridine-3-carboxylic acid
CID 171836668
3-[(2-Chloropyridine-3-carbonyl)amino]-2-fluorobenzoic acid
CID 172557359
Benzyl 3-[(2-chloropyridine-3-carbonyl)amino]-2-fluorobenzoate
CID 172557360
Benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate
CID 172557375
2-[(5-Butoxycarbonyl-4-chloro-2-fluorophenyl)-(pyridine-3-carbonyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979857

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
The IUPAC name of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate (CID 157130067) is 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate.
What is the SMILES notation for 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
The canonical SMILES for 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(NC(=O)c2cccnc2Cl)c1.O=C(Cl)c1cccnc1Cl.O=C(O)c1cccnc1Cl.
What is the InChIKey of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
The InChIKey is AIYRMXWEBKBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3.C6H3Cl2NO.C6H4ClNO2/c1-2-22-15(21)9-6-10(17)8-11(7-9)19-14(20)12-4-3-5-18-13(12)16;7-5-4(6(8)10)2-1-3-9-5;7-5-4(6(9)10)2-1-3-8-5/h3-8H,2H2,1H3,(H,19,20);1-3H;1-3H,(H,9,10).
What are the key properties of 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate?
2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate has a molecular weight of 656.28 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 3-[(2-chloropyridine-3-carbonyl)amino]-5-fluorobenzoate is sourced from PubChem (CID 157130067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).