2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate

C27H19Cl2F3N4O5 — CID 161277502

IUPAC2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.Nc1cc(-c2ncccc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H10ClF3N2O3.C12H9ClN2O2/c1-24-13(22)9-5-4-8(12-10(16)3-2-6-20-12)7-11(9)21-14(23)15(17,18)19;13-9-2-1-5-15-11(9)7-3-4-8(12(16)17)10(14)6-7/h2-7H,1H3,(H,21,23);1-6H,14H2,(H,16,17)
InChIKeyVEQCULAWNMOMGA-UHFFFAOYSA-N
MW607.37 g/mol
LogP6.37
Rot. Bonds5

About 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate

2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 161277502) has the molecular formula C27H19Cl2F3N4O5 and a molecular weight of 607.37 g/mol. Its IUPAC name is 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID161277502
Molecular FormulaC27H19Cl2F3N4O5
Molecular Weight607.37 g/mol
Exact Mass606.07
IUPAC Name2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.Nc1cc(-c2ncccc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H10ClF3N2O3.C12H9ClN2O2/c1-24-13(22)9-5-4-8(12-10(16)3-2-6-20-12)7-11(9)21-14(23)15(17,18)19;13-9-2-1-5-15-11(9)7-3-4-8(12(16)17)10(14)6-7/h2-7H,1H3,(H,21,23);1-6H,14H2,(H,16,17)
InChIKeyVEQCULAWNMOMGA-UHFFFAOYSA-N
XLogP6.37
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.37
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 161277502) is 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.Nc1cc(-c2ncccc2Cl)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is VEQCULAWNMOMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3.C12H9ClN2O2/c1-24-13(22)9-5-4-8(12-10(16)3-2-6-20-12)7-11(9)21-14(23)15(17,18)19;13-9-2-1-5-15-11(9)7-3-4-8(12(16)17)10(14)6-7/h2-7H,1H3,(H,21,23);1-6H,14H2,(H,16,17).
What are the key properties of 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 607.37 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chloro-2-pyridinyl)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 161277502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).