N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide

C20H16FN7O4 — CID 154685550

About N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide (PubChem CID 154685550) has the molecular formula C20H16FN7O4 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide
• PubChem CID: 154685550
• Molecular Formula: C20H16FN7O4
• Molecular Weight: 437.39 g/mol
• Exact Mass: 437.12
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide
• SMILES: Cn1cc(C(=O)C(=O)NC2(c3cn[nH]n3)COC2)cc1C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C20H16FN7O4/c1-28-8-12(5-15(28)18(30)24-13-2-3-14(21)11(4-13)6-22)17(29)19(31)25-20(9-32-10-20)16-7-23-27-26-16/h2-5,7-8H,9-10H2,1H3,(H,24,30)(H,25,31)(H,23,26,27)
• InChIKey: XZHZNPPUQXOTKL-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 154.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.39
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide (CID 154685550) is N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide is Cn1cc(C(=O)C(=O)NC2(c3cn[nH]n3)COC2)cc1C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide?

The InChIKey is XZHZNPPUQXOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O4/c1-28-8-12(5-15(28)18(30)24-13-2-3-14(21)11(4-13)6-22)17(29)19(31)25-20(9-32-10-20)16-7-23-27-26-16/h2-5,7-8H,9-10H2,1H3,(H,24,30)(H,25,31)(H,23,26,27).

What are the key properties of N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide?

N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 154685550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).