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

C19H26F2N6 — CID 166104555

IUPACN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]bicyclo[1.1.1]pentan-1-amine
SMILESC[C@@H]1C[C@H](CNC23CC(C2)C3)CN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C19H26F2N6/c1-12-2-13(6-23-19-3-14(4-19)5-19)10-26(9-12)17-8-22-15-7-24-27(11-16(20)21)18(15)25-17/h7-8,12-14,16,23H,2-6,9-11H2,1H3/t12-,13-,14?,19?/m1/s1
InChIKeyLWOMVNAQVJQGFM-VZBZIDJMSA-N
MW376.46 g/mol
LogP2.70
Rot. Bonds6

About N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]bicyclo[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]bicyclo[1.1.1]pentan-1-amine (PubChem CID 166104555) has the molecular formula C19H26F2N6 and a molecular weight of 376.46 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]bicyclo[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]bicyclo[1.1.1]pentan-1-amine
PubChem CID166104555
Molecular FormulaC19H26F2N6
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC NameN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]bicyclo[1.1.1]pentan-1-amine
SMILESC[C@@H]1C[C@H](CNC23CC(C2)C3)CN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C19H26F2N6/c1-12-2-13(6-23-19-3-14(4-19)5-19)10-26(9-12)17-8-22-15-7-24-27(11-16(20)21)18(15)25-17/h7-8,12-14,16,23H,2-6,9-11H2,1H3/t12-,13-,14?,19?/m1/s1
InChIKeyLWOMVNAQVJQGFM-VZBZIDJMSA-N
XLogP2.70
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
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]bicyclo[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]bicyclo[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]bicyclo[1.1.1]pentan-1-amine (CID 166104555) is N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]bicyclo[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]bicyclo[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]bicyclo[1.1.1]pentan-1-amine is C[C@@H]1C[C@H](CNC23CC(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]bicyclo[1.1.1]pentan-1-amine?
The InChIKey is LWOMVNAQVJQGFM-VZBZIDJMSA-N. The full InChI is InChI=1S/C19H26F2N6/c1-12-2-13(6-23-19-3-14(4-19)5-19)10-26(9-12)17-8-22-15-7-24-27(11-16(20)21)18(15)25-17/h7-8,12-14,16,23H,2-6,9-11H2,1H3/t12-,13-,14?,19?/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]bicyclo[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]bicyclo[1.1.1]pentan-1-amine has a molecular weight of 376.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 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]bicyclo[1.1.1]pentan-1-amine is sourced from PubChem (CID 166104555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).