4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol

C21H15F4N5O — CID 137047813

IUPAC4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESOc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CC(F)(F)C4)cn3)c12
InChIInChI=1S/C21H15F4N5O/c22-12-2-1-3-13(23)18(12)14-6-15(19-16(28-14)8-27-20(19)31)29-17-5-4-11(7-26-17)30-9-21(24,25)10-30/h1-8,27,31H,9-10H2,(H,26,29)
InChIKeyWDYCUXIRLDEOCP-UHFFFAOYSA-N
MW429.38 g/mol
LogP4.81
Rot. Bonds4

About 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol

4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137047813) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137047813
Molecular FormulaC21H15F4N5O
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESOc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CC(F)(F)C4)cn3)c12
InChIInChI=1S/C21H15F4N5O/c22-12-2-1-3-13(23)18(12)14-6-15(19-16(28-14)8-27-20(19)31)29-17-5-4-11(7-26-17)30-9-21(24,25)10-30/h1-8,27,31H,9-10H2,(H,26,29)
InChIKeyWDYCUXIRLDEOCP-UHFFFAOYSA-N
XLogP4.81
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-4-[[5-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137152798
4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137160920
4-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2,2-dimethylmorpholin-3-one
CID 137060956
2-[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetic acid
CID 137037285
2-(2,6-difluorophenyl)-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137030175
2-(2-fluoro-6-methoxyphenyl)-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164883062
2-(2,6-difluorophenyl)-4-[[5-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118347888
2-(2,6-difluorophenyl)-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341365
4-amino-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137083284
2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137103571
[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 137156252
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137099041

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137047813) is 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is Oc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CC(F)(F)C4)cn3)c12.
What is the InChIKey of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is WDYCUXIRLDEOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O/c22-12-2-1-3-13(23)18(12)14-6-15(19-16(28-14)8-27-20(19)31)29-17-5-4-11(7-26-17)30-9-21(24,25)10-30/h1-8,27,31H,9-10H2,(H,26,29).
What are the key properties of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 429.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137047813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).