2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide

C24H23ClF5N3O4 — CID 123507247

About 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide (PubChem CID 123507247) has the molecular formula C24H23ClF5N3O4 and a molecular weight of 547.91 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide
• PubChem CID: 123507247
• Molecular Formula: C24H23ClF5N3O4
• Molecular Weight: 547.91 g/mol
• Exact Mass: 547.13
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)nc1)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C24H23ClF5N3O4/c25-16-4-5-18-15(9-16)10-19(37-18)24(29,30)22(35)32-17(12-33-7-1-2-8-33)21(34)14-3-6-20(31-11-14)36-13-23(26,27)28/h3-6,9-11,17,21,34H,1-2,7-8,12-13H2,(H,32,35)
• InChIKey: QYIXOBZHLWXQEG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.91
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide (CID 123507247) is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)nc1)C(F)(F)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide?

The InChIKey is QYIXOBZHLWXQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF5N3O4/c25-16-4-5-18-15(9-16)10-19(37-18)24(29,30)22(35)32-17(12-33-7-1-2-8-33)21(34)14-3-6-20(31-11-14)36-13-23(26,27)28/h3-6,9-11,17,21,34H,1-2,7-8,12-13H2,(H,32,35).

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide?

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide has a molecular weight of 547.91 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]acetamide is sourced from PubChem (CID 123507247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).