N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide

C26H27F2IN4O2 — CID 178002311

About N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide

N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide (PubChem CID 178002311) has the molecular formula C26H27F2IN4O2 and a molecular weight of 592.43 g/mol. Its IUPAC name is N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide
• PubChem CID: 178002311
• Molecular Formula: C26H27F2IN4O2
• Molecular Weight: 592.43 g/mol
• Exact Mass: 592.11
• IUPAC Name: N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide
• SMILES: CC12CCN(c3cc(I)ccc3C(=O)Nc3cc4ccoc4c(N4CCC(F)(F)CC4)n3)C(C1)C2
• InChI: InChI=1S/C26H27F2IN4O2/c1-25-5-10-33(18(14-25)15-25)20-13-17(29)2-3-19(20)24(34)31-21-12-16-4-11-35-22(16)23(30-21)32-8-6-26(27,28)7-9-32/h2-4,11-13,18H,5-10,14-15H2,1H3,(H,30,31,34)
• InChIKey: MCOFAXAOWHBTHJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.43
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide?

The IUPAC name of N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide (CID 178002311) is N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide.

What is the SMILES notation for N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide?

The canonical SMILES for N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide is CC12CCN(c3cc(I)ccc3C(=O)Nc3cc4ccoc4c(N4CCC(F)(F)CC4)n3)C(C1)C2.

What is the InChIKey of N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide?

The InChIKey is MCOFAXAOWHBTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2IN4O2/c1-25-5-10-33(18(14-25)15-25)20-13-17(29)2-3-19(20)24(34)31-21-12-16-4-11-35-22(16)23(30-21)32-8-6-26(27,28)7-9-32/h2-4,11-13,18H,5-10,14-15H2,1H3,(H,30,31,34).

What are the key properties of N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide?

N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide has a molecular weight of 592.43 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-iodo-2-(5-methyl-2-azabicyclo[3.1.1]heptan-2-yl)benzamide is sourced from PubChem (CID 178002311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).