N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine

C17H19F2N7O2 — CID 168751915

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine
SMILESFC(F)Oc1cc(Nc2cnc3cnn(CC45CCC(CC4)OC5)c3n2)[nH]n1
InChIInChI=1S/C17H19F2N7O2/c18-16(19)28-14-5-12(24-25-14)22-13-7-20-11-6-21-26(15(11)23-13)8-17-3-1-10(2-4-17)27-9-17/h5-7,10,16H,1-4,8-9H2,(H2,22,23,24,25)
InChIKeyRMCHLASIAQLMGX-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.85
Rot. Bonds6

About N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168751915) has the molecular formula C17H19F2N7O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168751915
Molecular FormulaC17H19F2N7O2
Molecular Weight391.38 g/mol
Exact Mass391.16
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine
SMILESFC(F)Oc1cc(Nc2cnc3cnn(CC45CCC(CC4)OC5)c3n2)[nH]n1
InChIInChI=1S/C17H19F2N7O2/c18-16(19)28-14-5-12(24-25-14)22-13-7-20-11-6-21-26(15(11)23-13)8-17-3-1-10(2-4-17)27-9-17/h5-7,10,16H,1-4,8-9H2,(H2,22,23,24,25)
InChIKeyRMCHLASIAQLMGX-UHFFFAOYSA-N
XLogP2.85
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine (CID 168751915) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine is FC(F)Oc1cc(Nc2cnc3cnn(CC45CCC(CC4)OC5)c3n2)[nH]n1.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is RMCHLASIAQLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7O2/c18-16(19)28-14-5-12(24-25-14)22-13-7-20-11-6-21-26(15(11)23-13)8-17-3-1-10(2-4-17)27-9-17/h5-7,10,16H,1-4,8-9H2,(H2,22,23,24,25).
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 391.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-(2-oxabicyclo[2.2.2]octan-4-ylmethyl)pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168751915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).