2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide

C26H24ClF2N3O3 — CID 123526271

IUPAC2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H24ClF2N3O3/c27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20/h3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34)
InChIKeyFEXLAKWGZDVDLG-UHFFFAOYSA-N
MW499.95 g/mol
LogP5.04
Rot. Bonds7

About 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide (PubChem CID 123526271) has the molecular formula C26H24ClF2N3O3 and a molecular weight of 499.95 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide
PubChem CID123526271
Molecular FormulaC26H24ClF2N3O3
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H24ClF2N3O3/c27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20/h3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34)
InChIKeyFEXLAKWGZDVDLG-UHFFFAOYSA-N
XLogP5.04
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-quinolin-6-ylpropan-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-quinolin-6-ylpropan-2-yl)acetamide (CID 123526271) is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-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-quinolin-6-ylpropan-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-quinolin-6-ylpropan-2-yl)acetamide is O=C(NC(CN1CCCC1)C(O)c1ccc2ncccc2c1)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-quinolin-6-ylpropan-2-yl)acetamide?
The InChIKey is FEXLAKWGZDVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3/c27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20/h3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34).
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide?
2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-(1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl)acetamide has a molecular weight of 499.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-quinolin-6-ylpropan-2-yl)acetamide is sourced from PubChem (CID 123526271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).