4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one

C26H24F2N2O3 — CID 54577521

IUPAC4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(CN2CC(c3ccc(OC(F)F)c4oc5ccncc5c34)CC2=O)cc1
InChIInChI=1S/C26H24F2N2O3/c1-15(2)17-5-3-16(4-6-17)13-30-14-18(11-23(30)31)19-7-8-22(33-26(27)28)25-24(19)20-12-29-10-9-21(20)32-25/h3-10,12,15,18,26H,11,13-14H2,1-2H3
InChIKeyUPVNVDJAAUFAJN-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.22
Rot. Bonds6

About 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one

4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one (PubChem CID 54577521) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one
PubChem CID54577521
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(CN2CC(c3ccc(OC(F)F)c4oc5ccncc5c34)CC2=O)cc1
InChIInChI=1S/C26H24F2N2O3/c1-15(2)17-5-3-16(4-6-17)13-30-14-18(11-23(30)31)19-7-8-22(33-26(27)28)25-24(19)20-12-29-10-9-21(20)32-25/h3-10,12,15,18,26H,11,13-14H2,1-2H3
InChIKeyUPVNVDJAAUFAJN-UHFFFAOYSA-N
XLogP6.22
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one (CID 54577521) is 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one is CC(C)c1ccc(CN2CC(c3ccc(OC(F)F)c4oc5ccncc5c34)CC2=O)cc1.
What is the InChIKey of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UPVNVDJAAUFAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-15(2)17-5-3-16(4-6-17)13-30-14-18(11-23(30)31)19-7-8-22(33-26(27)28)25-24(19)20-12-29-10-9-21(20)32-25/h3-10,12,15,18,26H,11,13-14H2,1-2H3.
What are the key properties of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one?
4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 450.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 54577521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).