N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine

C20H28F2N6 — CID 166104971

IUPACN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine
SMILESC[C@@H]1C[C@H](CN(C)C23CC(C2)C3)CN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C20H28F2N6/c1-13-3-14(10-26(2)20-4-15(5-20)6-20)11-27(9-13)18-8-23-16-7-24-28(12-17(21)22)19(16)25-18/h7-8,13-15,17H,3-6,9-12H2,1-2H3/t13-,14-,15?,20?/m1/s1
InChIKeyXXKLIVVLLOWCNG-FXTZWWGYSA-N
MW390.48 g/mol
LogP3.04
Rot. Bonds6

About N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine

N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine (PubChem CID 166104971) has the molecular formula C20H28F2N6 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine.

Molecular Properties

Compound NameN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine
PubChem CID166104971
Molecular FormulaC20H28F2N6
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine
SMILESC[C@@H]1C[C@H](CN(C)C23CC(C2)C3)CN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C20H28F2N6/c1-13-3-14(10-26(2)20-4-15(5-20)6-20)11-27(9-13)18-8-23-16-7-24-28(12-17(21)22)19(16)25-18/h7-8,13-15,17H,3-6,9-12H2,1-2H3/t13-,14-,15?,20?/m1/s1
InChIKeyXXKLIVVLLOWCNG-FXTZWWGYSA-N
XLogP3.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine?
The IUPAC name of N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine (CID 166104971) is N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine.
What is the SMILES notation for N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine?
The canonical SMILES for N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine is C[C@@H]1C[C@H](CN(C)C23CC(C2)C3)CN(c2cnc3cnn(CC(F)F)c3n2)C1.
What is the InChIKey of N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine?
The InChIKey is XXKLIVVLLOWCNG-FXTZWWGYSA-N. The full InChI is InChI=1S/C20H28F2N6/c1-13-3-14(10-26(2)20-4-15(5-20)6-20)11-27(9-13)18-8-23-16-7-24-28(12-17(21)22)19(16)25-18/h7-8,13-15,17H,3-6,9-12H2,1-2H3/t13-,14-,15?,20?/m1/s1.
What are the key properties of N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine?
N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine has a molecular weight of 390.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylbicyclo[1.1.1]pentan-1-amine is sourced from PubChem (CID 166104971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).