methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate

C21H16N4O3 — CID 109222315

IUPACmethyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)Nc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)15-5-7-16(8-6-15)24-18-9-10-23-19(12-18)20(26)25-17-4-2-3-14(11-17)13-22/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyUGYKJZNCOOLWOM-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.74
Rot. Bonds5

About methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate

methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 109222315) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
PubChem CID109222315
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Namemethyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)Nc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-21(27)15-5-7-16(8-6-15)24-18-9-10-23-19(12-18)20(26)25-17-4-2-3-14(11-17)13-22/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyUGYKJZNCOOLWOM-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

4-(4-cyanoanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109222713
4-(3-chloro-4-methoxyanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109221390
4-(3-cyanoanilino)-N-phenylpyridine-2-carboxamide
CID 109218825
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
4-(3-cyanoanilino)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109222335
4-anilino-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109218921
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
4-(3-cyanoanilino)-N-(2-cyanophenyl)pyridine-2-carboxamide
CID 109222698
methyl 4-[[2-[(3-chloro-4-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221255
methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220998
4-N-(4-acetamidophenyl)-2-N-(3-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109093227
methyl 4-[[2-[(4-propan-2-ylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220466

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate (CID 109222315) is methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(C(=O)Nc3cccc(C#N)c3)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
The InChIKey is UGYKJZNCOOLWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-21(27)15-5-7-16(8-6-15)24-18-9-10-23-19(12-18)20(26)25-17-4-2-3-14(11-17)13-22/h2-12H,1H3,(H,23,24)(H,25,26).
What are the key properties of methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate?
methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]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 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109222315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).