2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide

C25H27F3N6O2 — CID 10097500

About 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide

2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 10097500) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
• PubChem CID: 10097500
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
• SMILES: CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cncn1
• InChI: InChI=1S/C25H27F3N6O2/c1-32(24(35)23(34-16-29-15-31-34)17-3-4-20(26)21(27)11-17)7-2-8-33-9-5-25(6-10-33)19-13-30-22(28)12-18(19)14-36-25/h3-4,11-13,15-16,23H,2,5-10,14H2,1H3
• InChIKey: XBQYYERNXUXNMZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
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-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide (CID 10097500) is 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide.

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

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide is CN(CCCN1CCC2(CC1)OCc1cc(F)ncc12)C(=O)C(c1ccc(F)c(F)c1)n1cncn1.

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

The InChIKey is XBQYYERNXUXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-32(24(35)23(34-16-29-15-31-34)17-3-4-20(26)21(27)11-17)7-2-8-33-9-5-25(6-10-33)19-13-30-22(28)12-18(19)14-36-25/h3-4,11-13,15-16,23H,2,5-10,14H2,1H3.

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

2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 500.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 10097500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).