4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide

C21H14ClN5O2 — CID 87513274

IUPAC4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(COc2nc(Cl)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C21H14ClN5O2/c1-25-20(28)17-9-13(7-8-26-17)12-29-21-16(11-24)18(14-5-3-2-4-6-14)15(10-23)19(22)27-21/h2-9H,12H2,1H3,(H,25,28)
InChIKeyCVOBOKMCLYNCIW-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.48
Rot. Bonds5

About 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide

4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide (PubChem CID 87513274) has the molecular formula C21H14ClN5O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide
PubChem CID87513274
Molecular FormulaC21H14ClN5O2
Molecular Weight403.83 g/mol
Exact Mass403.08
IUPAC Name4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(COc2nc(Cl)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C21H14ClN5O2/c1-25-20(28)17-9-13(7-8-26-17)12-29-21-16(11-24)18(14-5-3-2-4-6-14)15(10-23)19(22)27-21/h2-9H,12H2,1H3,(H,25,28)
InChIKeyCVOBOKMCLYNCIW-UHFFFAOYSA-N
XLogP3.48
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide (CID 87513274) is 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(COc2nc(Cl)c(C#N)c(-c3ccccc3)c2C#N)ccn1.
What is the InChIKey of 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CVOBOKMCLYNCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2/c1-25-20(28)17-9-13(7-8-26-17)12-29-21-16(11-24)18(14-5-3-2-4-6-14)15(10-23)19(22)27-21/h2-9H,12H2,1H3,(H,25,28).
What are the key properties of 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide?
4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 403.83 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 87513274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).