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

C26H24F2N4O2 — CID 146216718

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc2cc(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1
InChIInChI=1S/C26H24F2N4O2/c1-30-12-19-9-16(4-5-24(19)29-30)18-10-22(27)21(23(28)11-18)15-32-13-17-6-7-31(25(17)26(32)33)14-20-3-2-8-34-20/h4-7,9-12,20H,2-3,8,13-15H2,1H3
InChIKeyNXSAOFKYGZBHGO-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.66
Rot. Bonds5

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

5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (PubChem CID 146216718) 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-5-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-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
PubChem CID146216718
Molecular FormulaC26H24F2N4O2
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc2cc(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1
InChIInChI=1S/C26H24F2N4O2/c1-30-12-19-9-16(4-5-24(19)29-30)18-10-22(27)21(23(28)11-18)15-32-13-17-6-7-31(25(17)26(32)33)14-20-3-2-8-34-20/h4-7,9-12,20H,2-3,8,13-15H2,1H3
InChIKeyNXSAOFKYGZBHGO-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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Related Compounds

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216781
5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216707
5-[[2,6-difluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216708
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216712
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 146216716
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-hydroxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216732
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216735
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216736
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(3-hydroxypropyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216739
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
5-[[2,6-difluoro-4-(2-methylindazol-7-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216741
5-[[4-(1,3-dimethylpyrazol-4-yl)-2,6-difluorophenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216756

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-5-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-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (CID 146216718) is 5-[[2,6-difluoro-4-(2-methylindazol-5-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-5-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-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is Cn1cc2cc(-c3cc(F)c(CN4Cc5ccn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The InChIKey is NXSAOFKYGZBHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-30-12-19-9-16(4-5-24(19)29-30)18-10-22(27)21(23(28)11-18)15-32-13-17-6-7-31(25(17)26(32)33)14-20-3-2-8-34-20/h4-7,9-12,20H,2-3,8,13-15H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-5-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-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is sourced from PubChem (CID 146216718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).