5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one

C26H24F2N4O2 — CID 146216740

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C26H24F2N4O2/c1-30-14-20-19(5-2-6-24(20)29-30)17-10-22(27)21(23(28)11-17)15-32-12-16-7-8-31(25(16)26(32)33)13-18-4-3-9-34-18/h2,5-8,10-11,14,18H,3-4,9,12-13,15H2,1H3
InChIKeyGQOXJRGUFXIPEQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.66
Rot. Bonds5

About 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (PubChem CID 146216740) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
PubChem CID146216740
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C26H24F2N4O2/c1-30-14-20-19(5-2-6-24(20)29-30)17-10-22(27)21(23(28)11-17)15-32-12-16-7-8-31(25(16)26(32)33)13-18-4-3-9-34-18/h2,5-8,10-11,14,18H,3-4,9,12-13,15H2,1H3
InChIKeyGQOXJRGUFXIPEQ-UHFFFAOYSA-N
XLogP4.66
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (CID 146216740) is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is Cn1cc2c(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The InChIKey is GQOXJRGUFXIPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-30-14-20-19(5-2-6-24(20)29-30)17-10-22(27)21(23(28)11-17)15-32-12-16-7-8-31(25(16)26(32)33)13-18-4-3-9-34-18/h2,5-8,10-11,14,18H,3-4,9,12-13,15H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one has a molecular weight of 462.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is sourced from PubChem (CID 146216740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).