2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C23H20F2N4O3 — CID 118347977

IUPAC2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C4(O)CCOCC4)cn3)c21
InChIInChI=1S/C23H20F2N4O3/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)30)29-19-5-4-13(11-26-19)23(31)6-8-32-9-7-23/h1-5,10-11,31H,6-9,12H2,(H,27,30)(H,26,28,29)
InChIKeyMBYMXJMAOGSZQP-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.41
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347977) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118347977
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C4(O)CCOCC4)cn3)c21
InChIInChI=1S/C23H20F2N4O3/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)30)29-19-5-4-13(11-26-19)23(31)6-8-32-9-7-23/h1-5,10-11,31H,6-9,12H2,(H,27,30)(H,26,28,29)
InChIKeyMBYMXJMAOGSZQP-UHFFFAOYSA-N
XLogP3.41
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118347977) is 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C4(O)CCOCC4)cn3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MBYMXJMAOGSZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)30)29-19-5-4-13(11-26-19)23(31)6-8-32-9-7-23/h1-5,10-11,31H,6-9,12H2,(H,27,30)(H,26,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 438.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxyoxan-4-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).