methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate

C21H16N4O3 — CID 109245941

IUPACmethyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(Nc3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)15-3-2-4-18(9-15)25-20(26)16-10-19(13-23-12-16)24-17-7-5-14(11-22)6-8-17/h2-10,12-13,24H,1H3,(H,25,26)
InChIKeySHTUZDLACVLVQJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate

methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109245941) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109245941
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namemethyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cncc(Nc3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)15-3-2-4-18(9-15)25-20(26)16-10-19(13-23-12-16)24-17-7-5-14(11-22)6-8-17/h2-10,12-13,24H,1H3,(H,25,26)
InChIKeySHTUZDLACVLVQJ-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

methyl 3-[[5-(4-fluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109244328
methyl 3-[[5-(3-acetylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245797
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927
N-(3-acetylphenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245786
methyl 3-[[5-[(3-chlorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244492
N-(3-acetamidophenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245862
5-(3-acetamidoanilino)-N-(3-cyanophenyl)pyridine-3-carboxamide
CID 109245875
5-(3-cyanoanilino)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109243485
N-(4-cyanophenyl)-5-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 109246309
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
N-(2-bromophenyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109246141

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate (CID 109245941) is methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cncc(Nc3ccc(C#N)cc3)c2)c1.
What is the InChIKey of methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is SHTUZDLACVLVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-21(27)15-3-2-4-18(9-15)25-20(26)16-10-19(13-23-12-16)24-17-7-5-14(11-22)6-8-17/h2-10,12-13,24H,1H3,(H,25,26).
What are the key properties of methyl 3-[[5-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 3-[[5-(4-cyanoanilino)pyridine-3-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-(4-cyanoanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109245941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).