[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C26H28F2N4O4 — CID 55701279

About [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55701279) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
• PubChem CID: 55701279
• Molecular Formula: C26H28F2N4O4
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.21
• IUPAC Name: [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
• SMILES: Cc1cc(C(=O)C(C)OC(=O)C2CCN(c3ncccn3)CC2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C26H28F2N4O4/c1-16-15-22(17(2)32(16)20-5-7-21(8-6-20)36-25(27)28)23(33)18(3)35-24(34)19-9-13-31(14-10-19)26-29-11-4-12-30-26/h4-8,11-12,15,18-19,25H,9-10,13-14H2,1-3H3
• InChIKey: VRFDTUMYTGZKDC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?

The IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55701279) is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

What is the SMILES notation for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?

The canonical SMILES for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is Cc1cc(C(=O)C(C)OC(=O)C2CCN(c3ncccn3)CC2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?

The InChIKey is VRFDTUMYTGZKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-16-15-22(17(2)32(16)20-5-7-21(8-6-20)36-25(27)28)23(33)18(3)35-24(34)19-9-13-31(14-10-19)26-29-11-4-12-30-26/h4-8,11-12,15,18-19,25H,9-10,13-14H2,1-3H3.

What are the key properties of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 498.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55701279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).