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

C22H22F2N4O2 — CID 146216776

IUPAC5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc(-c2cc(F)c(CN3Cc4ccn(CC5CCCO5)c4C3=O)c(F)c2)cn1
InChIInChI=1S/C22H22F2N4O2/c1-26-10-16(9-25-26)15-7-19(23)18(20(24)8-15)13-28-11-14-4-5-27(21(14)22(28)29)12-17-3-2-6-30-17/h4-5,7-10,17H,2-3,6,11-13H2,1H3
InChIKeyWWDMMSXRNZZADZ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.50
Rot. Bonds5

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

5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (PubChem CID 146216776) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
PubChem CID146216776
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc(-c2cc(F)c(CN3Cc4ccn(CC5CCCO5)c4C3=O)c(F)c2)cn1
InChIInChI=1S/C22H22F2N4O2/c1-26-10-16(9-25-26)15-7-19(23)18(20(24)8-15)13-28-11-14-4-5-27(21(14)22(28)29)12-17-3-2-6-30-17/h4-5,7-10,17H,2-3,6,11-13H2,1H3
InChIKeyWWDMMSXRNZZADZ-UHFFFAOYSA-N
XLogP3.50
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.50
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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (CID 146216776) is 5-[[2,6-difluoro-4-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is Cn1cc(-c2cc(F)c(CN3Cc4ccn(CC5CCCO5)c4C3=O)c(F)c2)cn1.
What is the InChIKey of 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The InChIKey is WWDMMSXRNZZADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-26-10-16(9-25-26)15-7-19(23)18(20(24)8-15)13-28-11-14-4-5-27(21(14)22(28)29)12-17-3-2-6-30-17/h4-5,7-10,17H,2-3,6,11-13H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
5-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one has a molecular weight of 412.44 g/mol, XLogP of 3.50, 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-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is sourced from PubChem (CID 146216776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).