methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate

C21H16N4O3 — CID 109200498

IUPACmethyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3ccccc3C#N)cn2)c1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)14-6-4-7-16(11-14)25-20(26)19-10-9-17(13-23-19)24-18-8-3-2-5-15(18)12-22/h2-11,13,24H,1H3,(H,25,26)
InChIKeyDDEGIZAFNKEEPO-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate

methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109200498) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109200498
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Nc3ccccc3C#N)cn2)c1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)14-6-4-7-16(11-14)25-20(26)19-10-9-17(13-23-19)24-18-8-3-2-5-15(18)12-22/h2-11,13,24H,1H3,(H,25,26)
InChIKeyDDEGIZAFNKEEPO-UHFFFAOYSA-N
XLogP3.74
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109200420
methyl 3-[[5-(2-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199140
methyl 3-[[6-(phenylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109197014
methyl 3-[[5-(4-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109199300
methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057734
ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200785
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270235
N-tert-butyl-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109195159
N-(3-acetylphenyl)-5-(2-methylanilino)pyridine-2-carboxamide
CID 109197257
methyl 3-[(5-bromopyridine-2-carbonyl)amino]benzoate
CID 62958863
5-(2-cyanoanilino)-N-propylpyridine-2-carboxamide
CID 109179228
N-(3-acetylphenyl)-5-(2-ethoxyanilino)pyridine-2-carboxamide
CID 109199996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate (CID 109200498) is methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Nc3ccccc3C#N)cn2)c1.
What is the InChIKey of methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is DDEGIZAFNKEEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-21(27)14-6-4-7-16(11-14)25-20(26)19-10-9-17(13-23-19)24-18-8-3-2-5-15(18)12-22/h2-11,13,24H,1H3,(H,25,26).
What are the key properties of methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109200498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).