1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine

C20H16F3N5O — CID 44624382

IUPAC1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine
SMILESNC(COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1)c1ccccc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-8-9-16(29-11-15(24)12-5-2-1-3-6-12)26-18(14)17-13-7-4-10-25-19(13)28-27-17/h1-10,15H,11,24H2,(H,25,27,28)
InChIKeyCPBRHGSHDAZYFA-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.12
Rot. Bonds5

About 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine

1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine (PubChem CID 44624382) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine.

Molecular Properties

Compound Name1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine
PubChem CID44624382
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine
SMILESNC(COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1)c1ccccc1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-8-9-16(29-11-15(24)12-5-2-1-3-6-12)26-18(14)17-13-7-4-10-25-19(13)28-27-17/h1-10,15H,11,24H2,(H,25,27,28)
InChIKeyCPBRHGSHDAZYFA-UHFFFAOYSA-N
XLogP4.12
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine?
The IUPAC name of 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine (CID 44624382) is 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine.
What is the SMILES notation for 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine?
The canonical SMILES for 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine is NC(COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine?
The InChIKey is CPBRHGSHDAZYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)14-8-9-16(29-11-15(24)12-5-2-1-3-6-12)26-18(14)17-13-7-4-10-25-19(13)28-27-17/h1-10,15H,11,24H2,(H,25,27,28).
What are the key properties of 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine?
1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine has a molecular weight of 399.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 44624382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).