2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H20F2N6O — CID 126642489

IUPAC2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCN(c2ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n2)CC1
InChIInChI=1S/C21H20F2N6O/c1-27-7-9-28(10-8-27)18-5-6-29(26-18)17-11-15(19-13(22)3-2-4-14(19)23)25-16-12-24-21(30)20(16)17/h2-6,11H,7-10,12H2,1H3,(H,24,30)
InChIKeyCQBSIVNPMKWUIV-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.21
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 126642489) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID126642489
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCN(c2ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n2)CC1
InChIInChI=1S/C21H20F2N6O/c1-27-7-9-28(10-8-27)18-5-6-29(26-18)17-11-15(19-13(22)3-2-4-14(19)23)25-16-12-24-21(30)20(16)17/h2-6,11H,7-10,12H2,1H3,(H,24,30)
InChIKeyCQBSIVNPMKWUIV-UHFFFAOYSA-N
XLogP2.21
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 126642489) is 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CN1CCN(c2ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)n2)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CQBSIVNPMKWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-27-7-9-28(10-8-27)18-5-6-29(26-18)17-11-15(19-13(22)3-2-4-14(19)23)25-16-12-24-21(30)20(16)17/h2-6,11H,7-10,12H2,1H3,(H,24,30).
What are the key properties of 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 410.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 126642489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).