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

C19H19F5N6O — CID 166104306

IUPAC1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine
SMILESFC(F)Cn1ncc2cnc(N3CCCC(COc4cccnc4C(F)(F)F)C3)nc21
InChIInChI=1S/C19H19F5N6O/c20-15(21)10-30-17-13(8-27-30)7-26-18(28-17)29-6-2-3-12(9-29)11-31-14-4-1-5-25-16(14)19(22,23)24/h1,4-5,7-8,12,15H,2-3,6,9-11H2
InChIKeyRFTJXCJKXFADNQ-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.80
Rot. Bonds6

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

1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine (PubChem CID 166104306) has the molecular formula C19H19F5N6O and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine
PubChem CID166104306
Molecular FormulaC19H19F5N6O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine
SMILESFC(F)Cn1ncc2cnc(N3CCCC(COc4cccnc4C(F)(F)F)C3)nc21
InChIInChI=1S/C19H19F5N6O/c20-15(21)10-30-17-13(8-27-30)7-26-18(28-17)29-6-2-3-12(9-29)11-31-14-4-1-5-25-16(14)19(22,23)24/h1,4-5,7-8,12,15H,2-3,6,9-11H2
InChIKeyRFTJXCJKXFADNQ-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-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine (CID 166104306) is 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine is FC(F)Cn1ncc2cnc(N3CCCC(COc4cccnc4C(F)(F)F)C3)nc21.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is RFTJXCJKXFADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O/c20-15(21)10-30-17-13(8-27-30)7-26-18(28-17)29-6-2-3-12(9-29)11-31-14-4-1-5-25-16(14)19(22,23)24/h1,4-5,7-8,12,15H,2-3,6,9-11H2.
What are the key properties of 1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine?
1-(2,2-difluoroethyl)-6-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine 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-[3-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 166104306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).