1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

C21H22F5N5O — CID 166104243

IUPAC1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESC[C@@H](Oc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C21H22F5N5O/c1-13(32-17-7-3-2-6-15(17)21(24,25)26)14-5-4-8-30(11-14)19-10-27-16-9-28-31(12-18(22)23)20(16)29-19/h2-3,6-7,9-10,13-14,18H,4-5,8,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyTVHOWTYQPAVBLK-ZIAGYGMSSA-N
MW455.43 g/mol
LogP4.79
Rot. Bonds6

About 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 166104243) has the molecular formula C21H22F5N5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID166104243
Molecular FormulaC21H22F5N5O
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESC[C@@H](Oc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C21H22F5N5O/c1-13(32-17-7-3-2-6-15(17)21(24,25)26)14-5-4-8-30(11-14)19-10-27-16-9-28-31(12-18(22)23)20(16)29-19/h2-3,6-7,9-10,13-14,18H,4-5,8,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyTVHOWTYQPAVBLK-ZIAGYGMSSA-N
XLogP4.79
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 166104243) is 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is C[C@@H](Oc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2cnc3cnn(CC(F)F)c3n2)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is TVHOWTYQPAVBLK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H22F5N5O/c1-13(32-17-7-3-2-6-15(17)21(24,25)26)14-5-4-8-30(11-14)19-10-27-16-9-28-31(12-18(22)23)20(16)29-19/h2-3,6-7,9-10,13-14,18H,4-5,8,11-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 455.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[(3R)-3-[(1R)-1-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166104243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).