1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

C20H21F5N6O — CID 166104663

IUPAC1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESC[C@@H]1CC[C@@H](COc2cccnc2C(F)(F)F)CN1c1cnc2cnn(CC(F)F)c2n1
InChIInChI=1S/C20H21F5N6O/c1-12-4-5-13(11-32-15-3-2-6-26-18(15)20(23,24)25)9-30(12)17-8-27-14-7-28-31(10-16(21)22)19(14)29-17/h2-3,6-8,12-13,16H,4-5,9-11H2,1H3/t12-,13-/m1/s1
InChIKeyXYTXJOGPGRMIQY-CHWSQXEVSA-N
MW456.42 g/mol
LogP4.19
Rot. Bonds6

About 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 166104663) has the molecular formula C20H21F5N6O and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID166104663
Molecular FormulaC20H21F5N6O
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Name1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESC[C@@H]1CC[C@@H](COc2cccnc2C(F)(F)F)CN1c1cnc2cnn(CC(F)F)c2n1
InChIInChI=1S/C20H21F5N6O/c1-12-4-5-13(11-32-15-3-2-6-26-18(15)20(23,24)25)9-30(12)17-8-27-14-7-28-31(10-16(21)22)19(14)29-17/h2-3,6-8,12-13,16H,4-5,9-11H2,1H3/t12-,13-/m1/s1
InChIKeyXYTXJOGPGRMIQY-CHWSQXEVSA-N
XLogP4.19
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.19
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-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 166104663) is 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is C[C@@H]1CC[C@@H](COc2cccnc2C(F)(F)F)CN1c1cnc2cnn(CC(F)F)c2n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is XYTXJOGPGRMIQY-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H21F5N6O/c1-12-4-5-13(11-32-15-3-2-6-26-18(15)20(23,24)25)9-30(12)17-8-27-14-7-28-31(10-16(21)22)19(14)29-17/h2-3,6-8,12-13,16H,4-5,9-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-(2,2-difluoroethyl)-6-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 456.42 g/mol, XLogP of 4.19, 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-[(2R,5R)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166104663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).