[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C20H17ClN4O4 — CID 46660284

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 46660284) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
• PubChem CID: 46660284
• Molecular Formula: C20H17ClN4O4
• Molecular Weight: 412.83 g/mol
• Exact Mass: 412.09
• IUPAC Name: [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
• SMILES: Cc1c(C#N)c(NC(=O)COC(=O)c2ccnc(Cl)c2)n(Cc2ccco2)c1C
• InChI: InChI=1S/C20H17ClN4O4/c1-12-13(2)25(10-15-4-3-7-28-15)19(16(12)9-22)24-18(26)11-29-20(27)14-5-6-23-17(21)8-14/h3-8H,10-11H2,1-2H3,(H,24,26)
• InChIKey: MXWKAEGCYOIJRA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 110.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.83
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 46660284) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccnc(Cl)c2)n(Cc2ccco2)c1C.

What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The InChIKey is MXWKAEGCYOIJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-12-13(2)25(10-15-4-3-7-28-15)19(16(12)9-22)24-18(26)11-29-20(27)14-5-6-23-17(21)8-14/h3-8H,10-11H2,1-2H3,(H,24,26).

What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 46660284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).