2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C24H20F2N6O — CID 176733006

IUPAC2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(CN4CC(F)(F)C4)nc3)cc2c1C#N
InChIInChI=1S/C24H20F2N6O/c1-13-3-4-20(33)14(2)22(13)18-9-30-23-16(17(18)6-27)5-19(31-23)15-7-28-21(29-8-15)10-32-11-24(25,26)12-32/h3-5,7-9,33H,10-12H2,1-2H3,(H,30,31)
InChIKeyXWKARBLLVMCDJW-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.33
Rot. Bonds4

About 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176733006) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID176733006
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(CN4CC(F)(F)C4)nc3)cc2c1C#N
InChIInChI=1S/C24H20F2N6O/c1-13-3-4-20(33)14(2)22(13)18-9-30-23-16(17(18)6-27)5-19(31-23)15-7-28-21(29-8-15)10-32-11-24(25,26)12-32/h3-5,7-9,33H,10-12H2,1-2H3,(H,30,31)
InChIKeyXWKARBLLVMCDJW-UHFFFAOYSA-N
XLogP4.33
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176733006) is 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(CN4CC(F)(F)C4)nc3)cc2c1C#N.
What is the InChIKey of 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is XWKARBLLVMCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-13-3-4-20(33)14(2)22(13)18-9-30-23-16(17(18)6-27)5-19(31-23)15-7-28-21(29-8-15)10-32-11-24(25,26)12-32/h3-5,7-9,33H,10-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 446.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,3-difluoroazetidin-1-yl)methyl]pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176733006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).