2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide

C25H25ClF2N4O3 — CID 123227800

About 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide (PubChem CID 123227800) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
• PubChem CID: 123227800
• Molecular Formula: C25H25ClF2N4O3
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
• SMILES: Cn1ncc2cc(C(O)C(CN3CCCC3)NC(=O)C(F)(F)c3cc4cc(Cl)ccc4o3)ccc21
• InChI: InChI=1S/C25H25ClF2N4O3/c1-31-20-6-4-15(10-17(20)13-29-31)23(33)19(14-32-8-2-3-9-32)30-24(34)25(27,28)22-12-16-11-18(26)5-7-21(16)35-22/h4-7,10-13,19,23,33H,2-3,8-9,14H2,1H3,(H,30,34)
• InChIKey: QSEWMFWHNKGYFW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 83.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	4.38
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-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide (CID 123227800) is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide is Cn1ncc2cc(C(O)C(CN3CCCC3)NC(=O)C(F)(F)c3cc4cc(Cl)ccc4o3)ccc21.

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

The InChIKey is QSEWMFWHNKGYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c1-31-20-6-4-15(10-17(20)13-29-31)23(33)19(14-32-8-2-3-9-32)30-24(34)25(27,28)22-12-16-11-18(26)5-7-21(16)35-22/h4-7,10-13,19,23,33H,2-3,8-9,14H2,1H3,(H,30,34).

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

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[1-hydroxy-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide has a molecular weight of 502.95 g/mol, XLogP of 4.38, 7 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-1-(1-methylindazol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide is sourced from PubChem (CID 123227800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).