3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

C22H18F2N4O2 — CID 25144222

IUPAC3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3n[nH]c(-c4ccccc4OC(F)F)c3c2)c1
InChIInChI=1S/C22H18F2N4O2/c1-28(2)21(29)14-7-5-6-13(10-14)15-11-17-19(26-27-20(17)25-12-15)16-8-3-4-9-18(16)30-22(23)24/h3-12,22H,1-2H3,(H,25,26,27)
InChIKeyYUWZNCCAIUSLOL-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.60
Rot. Bonds5

About 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25144222) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25144222
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3n[nH]c(-c4ccccc4OC(F)F)c3c2)c1
InChIInChI=1S/C22H18F2N4O2/c1-28(2)21(29)14-7-5-6-13(10-14)15-11-17-19(26-27-20(17)25-12-15)16-8-3-4-9-18(16)30-22(23)24/h3-12,22H,1-2H3,(H,25,26,27)
InChIKeyYUWZNCCAIUSLOL-UHFFFAOYSA-N
XLogP4.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25144222) is 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cnc3n[nH]c(-c4ccccc4OC(F)F)c3c2)c1.
What is the InChIKey of 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is YUWZNCCAIUSLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-28(2)21(29)14-7-5-6-13(10-14)15-11-17-19(26-27-20(17)25-12-15)16-8-3-4-9-18(16)30-22(23)24/h3-12,22H,1-2H3,(H,25,26,27).
What are the key properties of 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 408.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(difluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25144222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).