methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate

C13H10N4O3 — CID 166405193

IUPACmethyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccnc(C#N)c2)c[nH]1
InChIInChI=1S/C13H10N4O3/c1-20-13(19)11-5-10(7-16-11)17-12(18)8-2-3-15-9(4-8)6-14/h2-5,7,16H,1H3,(H,17,18)
InChIKeyYKBUKICIASVZAH-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.32
Rot. Bonds3

About methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate

methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166405193) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166405193
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Namemethyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccnc(C#N)c2)c[nH]1
InChIInChI=1S/C13H10N4O3/c1-20-13(19)11-5-10(7-16-11)17-12(18)8-2-3-15-9(4-8)6-14/h2-5,7,16H,1H3,(H,17,18)
InChIKeyYKBUKICIASVZAH-UHFFFAOYSA-N
XLogP1.32
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-propan-2-ylpyridine-4-carboxamide
CID 112520008
2-cyano-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyridine-4-carboxamide
CID 155481934
methane;methyl 2-(aminomethyl)pyridine-4-carboxylate;methyl 2-cyanopyridine-4-carboxylate;hydrofluoride
CID 157195099
2-cyano-N'-(pyridine-4-carbonyl)pyridine-4-carbohydrazide
CID 175673334
2-cyano-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyridine-4-carboxamide
CID 112523521
2-cyano-N-[2-methoxy-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 112523297
N-(6-anilino-3-pyridinyl)-2-cyanopyridine-4-carboxamide
CID 119050608
2-cyano-N-(2,4-dichlorophenyl)pyridine-4-carboxamide
CID 112523952
2-cyano-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 115115799
N-(1H-benzimidazol-2-yl)-2-cyanopyridine-4-carboxamide
CID 112527987
2,2-dimethylpropanoyl 2-cyanopyridine-4-carboxylate
CID 163217228
N-(5-bromo-2-fluorophenyl)-2-cyanopyridine-4-carboxamide
CID 115115806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate (CID 166405193) is methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2ccnc(C#N)c2)c[nH]1.
What is the InChIKey of methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is YKBUKICIASVZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-20-13(19)11-5-10(7-16-11)17-12(18)8-2-3-15-9(4-8)6-14/h2-5,7,16H,1H3,(H,17,18).
What are the key properties of methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate?
methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 270.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyanopyridine-4-carbonyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166405193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).