3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C18H18F3N5O — CID 44624591

IUPAC3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCN1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C18H18F3N5O/c1-2-26-9-7-11(10-26)27-14-6-5-13(18(19,20)21)16(23-14)15-12-4-3-8-22-17(12)25-24-15/h3-6,8,11H,2,7,9-10H2,1H3,(H,22,24,25)
InChIKeyFQNQLPAIZMIIMO-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.51
Rot. Bonds4

About 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 44624591) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID44624591
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCCN1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C18H18F3N5O/c1-2-26-9-7-11(10-26)27-14-6-5-13(18(19,20)21)16(23-14)15-12-4-3-8-22-17(12)25-24-15/h3-6,8,11H,2,7,9-10H2,1H3,(H,22,24,25)
InChIKeyFQNQLPAIZMIIMO-UHFFFAOYSA-N
XLogP3.51
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 44624591) is 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CCN1CCC(Oc2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.
What is the InChIKey of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is FQNQLPAIZMIIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-2-26-9-7-11(10-26)27-14-6-5-13(18(19,20)21)16(23-14)15-12-4-3-8-22-17(12)25-24-15/h3-6,8,11H,2,7,9-10H2,1H3,(H,22,24,25).
What are the key properties of 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 377.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-ethylpyrrolidin-3-yl)oxy-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 44624591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).