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

C30H25F4N5O3 — CID 137069197

IUPAC4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CC(F)(F)C5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C30H25F4N5O3/c1-41-19-8-6-17(25(10-19)42-2)13-38-14-24-28(29(38)40)23(11-22(36-24)27-20(31)4-3-5-21(27)32)37-26-9-7-18(12-35-26)39-15-30(33,34)16-39/h3-12,14,40H,13,15-16H2,1-2H3,(H,35,37)
InChIKeyDQEQMDHSPSSHTF-UHFFFAOYSA-N
MW579.55 g/mol
LogP6.35
Rot. Bonds8

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

4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137069197) has the molecular formula C30H25F4N5O3 and a molecular weight of 579.55 g/mol. Its IUPAC name is 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137069197
Molecular FormulaC30H25F4N5O3
Molecular Weight579.55 g/mol
Exact Mass579.19
IUPAC Name4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CC(F)(F)C5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C30H25F4N5O3/c1-41-19-8-6-17(25(10-19)42-2)13-38-14-24-28(29(38)40)23(11-22(36-24)27-20(31)4-3-5-21(27)32)37-26-9-7-18(12-35-26)39-15-30(33,34)16-39/h3-12,14,40H,13,15-16H2,1-2H3,(H,35,37)
InChIKeyDQEQMDHSPSSHTF-UHFFFAOYSA-N
XLogP6.35
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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US11420970, Example 160
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]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)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137069197) is 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]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)-6-[(2,4-dimethoxyphenyl)methyl]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)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CC(F)(F)C5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is DQEQMDHSPSSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O3/c1-41-19-8-6-17(25(10-19)42-2)13-38-14-24-28(29(38)40)23(11-22(36-24)27-20(31)4-3-5-21(27)32)37-26-9-7-18(12-35-26)39-15-30(33,34)16-39/h3-12,14,40H,13,15-16H2,1-2H3,(H,35,37).
What are the key properties of 4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 579.55 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137069197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).