tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate

C19H28F2N6O2 — CID 166104871

IUPACtert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCN(C(=O)OC(C)(C)C)C1)c1cnc2cnn(CC(F)F)c2n1
InChIInChI=1S/C19H28F2N6O2/c1-19(2,3)29-18(28)26-7-5-6-13(11-26)10-25(4)16-9-22-14-8-23-27(12-15(20)21)17(14)24-16/h8-9,13,15H,5-7,10-12H2,1-4H3
InChIKeySJPWQTIIAMFCSF-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 166104871) has the molecular formula C19H28F2N6O2 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID166104871
Molecular FormulaC19H28F2N6O2
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Nametert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCN(C(=O)OC(C)(C)C)C1)c1cnc2cnn(CC(F)F)c2n1
InChIInChI=1S/C19H28F2N6O2/c1-19(2,3)29-18(28)26-7-5-6-13(11-26)10-25(4)16-9-22-14-8-23-27(12-15(20)21)17(14)24-16/h8-9,13,15H,5-7,10-12H2,1-4H3
InChIKeySJPWQTIIAMFCSF-UHFFFAOYSA-N
XLogP3.17
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 166104871) is tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCCN(C(=O)OC(C)(C)C)C1)c1cnc2cnn(CC(F)F)c2n1.
What is the InChIKey of tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is SJPWQTIIAMFCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N6O2/c1-19(2,3)29-18(28)26-7-5-6-13(11-26)10-25(4)16-9-22-14-8-23-27(12-15(20)21)17(14)24-16/h8-9,13,15H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166104871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).