3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

C22H18F2N4O2 — CID 25145480

IUPAC3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(F)c(F)c1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H18F2N4O2/c1-28(2)22(29)13-6-4-5-12(9-13)14-10-15-20(26-27-21(15)25-11-14)18-17(30-3)8-7-16(23)19(18)24/h4-11H,1-3H3,(H,25,26,27)
InChIKeyIEJKNBRYUAQKPZ-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.28
Rot. Bonds4

About 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25145480) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25145480
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(F)c(F)c1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H18F2N4O2/c1-28(2)22(29)13-6-4-5-12(9-13)14-10-15-20(26-27-21(15)25-11-14)18-17(30-3)8-7-16(23)19(18)24/h4-11H,1-3H3,(H,25,26,27)
InChIKeyIEJKNBRYUAQKPZ-UHFFFAOYSA-N
XLogP4.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25145480) is 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccc(F)c(F)c1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is IEJKNBRYUAQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-28(2)22(29)13-6-4-5-12(9-13)14-10-15-20(26-27-21(15)25-11-14)18-17(30-3)8-7-16(23)19(18)24/h4-11H,1-3H3,(H,25,26,27).
What are the key properties of 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 408.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-difluoro-6-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25145480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).