1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

C21H15F5N2O3 — CID 66661797

IUPAC1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(F)cc4F)CC3)C2)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C21H15F5N2O3/c22-11-1-2-13(15(23)7-11)19(3-4-19)18(30)28-6-5-20(10-28)14-8-16(21(24,25)26)27-9-12(14)17(29)31-20/h1-2,7-9H,3-6,10H2
InChIKeyYAEVKUUYROJZBF-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.71
Rot. Bonds2

About 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (PubChem CID 66661797) has the molecular formula C21H15F5N2O3 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
PubChem CID66661797
Molecular FormulaC21H15F5N2O3
Molecular Weight438.35 g/mol
Exact Mass438.10
IUPAC Name1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(F)cc4F)CC3)C2)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C21H15F5N2O3/c22-11-1-2-13(15(23)7-11)19(3-4-19)18(30)28-6-5-20(10-28)14-8-16(21(24,25)26)27-9-12(14)17(29)31-20/h1-2,7-9H,3-6,10H2
InChIKeyYAEVKUUYROJZBF-UHFFFAOYSA-N
XLogP3.71
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (CID 66661797) is 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is O=C1OC2(CCN(C(=O)C3(c4ccc(F)cc4F)CC3)C2)c2cc(C(F)(F)F)ncc21.
What is the InChIKey of 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The InChIKey is YAEVKUUYROJZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N2O3/c22-11-1-2-13(15(23)7-11)19(3-4-19)18(30)28-6-5-20(10-28)14-8-16(21(24,25)26)27-9-12(14)17(29)31-20/h1-2,7-9H,3-6,10H2.
What are the key properties of 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one has a molecular weight of 438.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(2,4-difluorophenyl)cyclopropanecarbonyl]-6-(trifluoromethyl)spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is sourced from PubChem (CID 66661797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).