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

C21H22F5N7O — CID 166104302

IUPAC1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESFC(F)Cn1ncc2ncc(N3CCC(OC4CN(c5cccnc5C(F)(F)F)C4)CC3)nc21
InChIInChI=1S/C21H22F5N7O/c22-17(23)12-33-20-15(8-29-33)28-9-18(30-20)31-6-3-13(4-7-31)34-14-10-32(11-14)16-2-1-5-27-19(16)21(24,25)26/h1-2,5,8-9,13-14,17H,3-4,6-7,10-12H2
InChIKeyKXEJMEUXISUJTK-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.38
Rot. Bonds6

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

1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 166104302) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID166104302
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Name1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESFC(F)Cn1ncc2ncc(N3CCC(OC4CN(c5cccnc5C(F)(F)F)C4)CC3)nc21
InChIInChI=1S/C21H22F5N7O/c22-17(23)12-33-20-15(8-29-33)28-9-18(30-20)31-6-3-13(4-7-31)34-14-10-32(11-14)16-2-1-5-27-19(16)21(24,25)26/h1-2,5,8-9,13-14,17H,3-4,6-7,10-12H2
InChIKeyKXEJMEUXISUJTK-UHFFFAOYSA-N
XLogP3.38
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 166104302) is 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine is FC(F)Cn1ncc2ncc(N3CCC(OC4CN(c5cccnc5C(F)(F)F)C4)CC3)nc21.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is KXEJMEUXISUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N7O/c22-17(23)12-33-20-15(8-29-33)28-9-18(30-20)31-6-3-13(4-7-31)34-14-10-32(11-14)16-2-1-5-27-19(16)21(24,25)26/h1-2,5,8-9,13-14,17H,3-4,6-7,10-12H2.
What are the key properties of 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 483.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166104302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).