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

C22H18BrF2N5O2 — CID 118347864

IUPAC3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)c(Br)c(Nc3ccc(N4CCOCC4)cn3)c21
InChIInChI=1S/C22H18BrF2N5O2/c23-19-20(17-13(24)2-1-3-14(17)25)28-15-11-27-22(31)18(15)21(19)29-16-5-4-12(10-26-16)30-6-8-32-9-7-30/h1-5,10H,6-9,11H2,(H,27,31)(H,26,28,29)
InChIKeyMEOJNDSDDALBHW-UHFFFAOYSA-N
MW502.32 g/mol
LogP4.01
Rot. Bonds4

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

3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347864) has the molecular formula C22H18BrF2N5O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118347864
Molecular FormulaC22H18BrF2N5O2
Molecular Weight502.32 g/mol
Exact Mass501.06
IUPAC Name3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)c(Br)c(Nc3ccc(N4CCOCC4)cn3)c21
InChIInChI=1S/C22H18BrF2N5O2/c23-19-20(17-13(24)2-1-3-14(17)25)28-15-11-27-22(31)18(15)21(19)29-16-5-4-12(10-26-16)30-6-8-32-9-7-30/h1-5,10H,6-9,11H2,(H,27,31)(H,26,28,29)
InChIKeyMEOJNDSDDALBHW-UHFFFAOYSA-N
XLogP4.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118347864) is 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)c(Br)c(Nc3ccc(N4CCOCC4)cn3)c21.
What is the InChIKey of 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MEOJNDSDDALBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O2/c23-19-20(17-13(24)2-1-3-14(17)25)28-15-11-27-22(31)18(15)21(19)29-16-5-4-12(10-26-16)30-6-8-32-9-7-30/h1-5,10H,6-9,11H2,(H,27,31)(H,26,28,29).
What are the key properties of 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 502.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).