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

C21H19F2N5O3 — CID 126642426

IUPAC2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c21
InChIInChI=1S/C21H19F2N5O3/c22-13-2-1-3-14(23)19(13)15-8-17(20-16(25-15)9-24-21(20)30)28-5-4-18(26-28)27-6-7-31-11-12(27)10-29/h1-5,8,12,29H,6-7,9-11H2,(H,24,30)
InChIKeyQGGPAZMAXHVDEU-UHFFFAOYSA-N
MW427.41 g/mol
LogP1.65
Rot. Bonds4

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

2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 126642426) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID126642426
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c21
InChIInChI=1S/C21H19F2N5O3/c22-13-2-1-3-14(23)19(13)15-8-17(20-16(25-15)9-24-21(20)30)28-5-4-18(26-28)27-6-7-31-11-12(27)10-29/h1-5,8,12,29H,6-7,9-11H2,(H,24,30)
InChIKeyQGGPAZMAXHVDEU-UHFFFAOYSA-N
XLogP1.65
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 126642426) is 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-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-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCOCC4CO)n3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QGGPAZMAXHVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c22-13-2-1-3-14(23)19(13)15-8-17(20-16(25-15)9-24-21(20)30)28-5-4-18(26-28)27-6-7-31-11-12(27)10-29/h1-5,8,12,29H,6-7,9-11H2,(H,24,30).
What are the key properties of 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 427.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 126642426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).