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

C23H19F3N4O2 — CID 25144359

IUPAC3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H19F3N4O2/c1-30(2)22(31)14-6-4-5-13(9-14)15-10-18-20(28-29-21(18)27-12-15)17-11-16(23(24,25)26)7-8-19(17)32-3/h4-12H,1-3H3,(H,27,28,29)
InChIKeyPYIBXVCXIZNIHW-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.02
Rot. Bonds4

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

3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25144359) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25144359
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C23H19F3N4O2/c1-30(2)22(31)14-6-4-5-13(9-14)15-10-18-20(28-29-21(18)27-12-15)17-11-16(23(24,25)26)7-8-19(17)32-3/h4-12H,1-3H3,(H,27,28,29)
InChIKeyPYIBXVCXIZNIHW-UHFFFAOYSA-N
XLogP5.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25144359) is 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccc(C(F)(F)F)cc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is PYIBXVCXIZNIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-30(2)22(31)14-6-4-5-13(9-14)15-10-18-20(28-29-21(18)27-12-15)17-11-16(23(24,25)26)7-8-19(17)32-3/h4-12H,1-3H3,(H,27,28,29).
What are the key properties of 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 440.43 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25144359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).