2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide

C27H30F3N5O2 — CID 44574008

About 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide

2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide (PubChem CID 44574008) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide
• PubChem CID: 44574008
• Molecular Formula: C27H30F3N5O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide
• SMILES: CCN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
• InChI: InChI=1S/C27H30F3N5O2/c1-2-34(26(36)25(35-12-3-9-32-35)19-5-6-22(28)23(29)15-19)11-4-10-33-13-7-27(8-14-33)21-17-31-24(30)16-20(21)18-37-27/h3,5-6,9,12,15-17,25H,2,4,7-8,10-11,13-14,18H2,1H3
• InChIKey: CMNZKLJBUSCMMX-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide (CID 44574008) is 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide is CCN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cccn1.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide?

The InChIKey is CMNZKLJBUSCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-2-34(26(36)25(35-12-3-9-32-35)19-5-6-22(28)23(29)15-19)11-4-10-33-13-7-27(8-14-33)21-17-31-24(30)16-20(21)18-37-27/h3,5-6,9,12,15-17,25H,2,4,7-8,10-11,13-14,18H2,1H3.

What are the key properties of 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide?

2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide has a molecular weight of 513.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 44574008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).