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

C19H18F6N6O — CID 166104474

IUPAC1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESFC(F)Cn1ncc2ncc(N3CCCC(F)(COc4cccc(C(F)(F)F)n4)C3)nc21
InChIInChI=1S/C19H18F6N6O/c20-14(21)9-31-17-12(7-27-31)26-8-15(29-17)30-6-2-5-18(22,10-30)11-32-16-4-1-3-13(28-16)19(23,24)25/h1,3-4,7-8,14H,2,5-6,9-11H2
InChIKeyXPNSXLXMDYCYOP-UHFFFAOYSA-N
MW460.38 g/mol
LogP3.89
Rot. Bonds6

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

1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 166104474) has the molecular formula C19H18F6N6O and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID166104474
Molecular FormulaC19H18F6N6O
Molecular Weight460.38 g/mol
Exact Mass460.14
IUPAC Name1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESFC(F)Cn1ncc2ncc(N3CCCC(F)(COc4cccc(C(F)(F)F)n4)C3)nc21
InChIInChI=1S/C19H18F6N6O/c20-14(21)9-31-17-12(7-27-31)26-8-15(29-17)30-6-2-5-18(22,10-30)11-32-16-4-1-3-13(28-16)19(23,24)25/h1,3-4,7-8,14H,2,5-6,9-11H2
InChIKeyXPNSXLXMDYCYOP-UHFFFAOYSA-N
XLogP3.89
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 53.89
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-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 166104474) is 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is FC(F)Cn1ncc2ncc(N3CCCC(F)(COc4cccc(C(F)(F)F)n4)C3)nc21.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is XPNSXLXMDYCYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N6O/c20-14(21)9-31-17-12(7-27-31)26-8-15(29-17)30-6-2-5-18(22,10-30)11-32-16-4-1-3-13(28-16)19(23,24)25/h1,3-4,7-8,14H,2,5-6,9-11H2.
What are the key properties of 1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-(2,2-difluoroethyl)-6-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 460.38 g/mol, XLogP of 3.89, 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-[3-fluoro-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).