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

C20H26F2N6 — CID 166104290

IUPACN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylcyclopenta-1,2-dien-1-amine
SMILESC[C@@H]1C[C@H](CN(C)C2=C=CCC2)CN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C20H26F2N6/c1-14-7-15(11-26(2)16-5-3-4-6-16)12-27(10-14)19-9-23-17-8-24-28(13-18(21)22)20(17)25-19/h3,8-9,14-15,18H,4,6-7,10-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyLSJICUINNGQUHK-HUUCEWRRSA-N
MW388.47 g/mol
LogP3.32
Rot. Bonds6

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

N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylcyclopenta-1,2-dien-1-amine (PubChem CID 166104290) has the molecular formula C20H26F2N6 and a molecular weight of 388.47 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-methylcyclopenta-1,2-dien-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-methylcyclopenta-1,2-dien-1-amine
PubChem CID166104290
Molecular FormulaC20H26F2N6
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC NameN-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylcyclopenta-1,2-dien-1-amine
SMILESC[C@@H]1C[C@H](CN(C)C2=C=CCC2)CN(c2cnc3cnn(CC(F)F)c3n2)C1
InChIInChI=1S/C20H26F2N6/c1-14-7-15(11-26(2)16-5-3-4-6-16)12-27(10-14)19-9-23-17-8-24-28(13-18(21)22)20(17)25-19/h3,8-9,14-15,18H,4,6-7,10-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyLSJICUINNGQUHK-HUUCEWRRSA-N
XLogP3.32
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylcyclopenta-1,2-dien-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-methylcyclopenta-1,2-dien-1-amine (CID 166104290) is N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylcyclopenta-1,2-dien-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-methylcyclopenta-1,2-dien-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-methylcyclopenta-1,2-dien-1-amine is C[C@@H]1C[C@H](CN(C)C2=C=CCC2)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-methylcyclopenta-1,2-dien-1-amine?
The InChIKey is LSJICUINNGQUHK-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H26F2N6/c1-14-7-15(11-26(2)16-5-3-4-6-16)12-27(10-14)19-9-23-17-8-24-28(13-18(21)22)20(17)25-19/h3,8-9,14-15,18H,4,6-7,10-13H2,1-2H3/t14-,15-/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-methylcyclopenta-1,2-dien-1-amine?
N-[[(3R,5R)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-5-methylpiperidin-3-yl]methyl]-N-methylcyclopenta-1,2-dien-1-amine has a molecular weight of 388.47 g/mol, XLogP of 3.32, 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-methylcyclopenta-1,2-dien-1-amine is sourced from PubChem (CID 166104290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).