1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

C19H19F5N6O — CID 166105168

IUPAC1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESFC(F)Cn1ncc2ncc(N3CCC(COc4ccnc(C(F)(F)F)c4)CC3)nc21
InChIInChI=1S/C19H19F5N6O/c20-16(21)10-30-18-14(8-27-30)26-9-17(28-18)29-5-2-12(3-6-29)11-31-13-1-4-25-15(7-13)19(22,23)24/h1,4,7-9,12,16H,2-3,5-6,10-11H2
InChIKeyISVVFMHRROKPMU-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.80
Rot. Bonds6

About 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 166105168) has the molecular formula C19H19F5N6O and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID166105168
Molecular FormulaC19H19F5N6O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESFC(F)Cn1ncc2ncc(N3CCC(COc4ccnc(C(F)(F)F)c4)CC3)nc21
InChIInChI=1S/C19H19F5N6O/c20-16(21)10-30-18-14(8-27-30)26-9-17(28-18)29-5-2-12(3-6-29)11-31-13-1-4-25-15(7-13)19(22,23)24/h1,4,7-9,12,16H,2-3,5-6,10-11H2
InChIKeyISVVFMHRROKPMU-UHFFFAOYSA-N
XLogP3.80
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 166105168) is 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is FC(F)Cn1ncc2ncc(N3CCC(COc4ccnc(C(F)(F)F)c4)CC3)nc21.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is ISVVFMHRROKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O/c20-16(21)10-30-18-14(8-27-30)26-9-17(28-18)29-5-2-12(3-6-29)11-31-13-1-4-25-15(7-13)19(22,23)24/h1,4,7-9,12,16H,2-3,5-6,10-11H2.
What are the key properties of 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 442.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166105168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).