N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine

C16H18F3N7O2 — CID 168751895

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESFCC(C1CCOCC1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C16H18F3N7O2/c17-6-11(9-1-3-27-4-2-9)26-15-10(7-21-26)20-8-13(23-15)22-12-5-14(25-24-12)28-16(18)19/h5,7-9,11,16H,1-4,6H2,(H2,22,23,24,25)
InChIKeyXCEHUKLMQMUFRY-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.83
Rot. Bonds7

About N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168751895) has the molecular formula C16H18F3N7O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168751895
Molecular FormulaC16H18F3N7O2
Molecular Weight397.36 g/mol
Exact Mass397.15
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESFCC(C1CCOCC1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C16H18F3N7O2/c17-6-11(9-1-3-27-4-2-9)26-15-10(7-21-26)20-8-13(23-15)22-12-5-14(25-24-12)28-16(18)19/h5,7-9,11,16H,1-4,6H2,(H2,22,23,24,25)
InChIKeyXCEHUKLMQMUFRY-UHFFFAOYSA-N
XLogP2.83
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.83
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-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168751895) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is FCC(C1CCOCC1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is XCEHUKLMQMUFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O2/c17-6-11(9-1-3-27-4-2-9)26-15-10(7-21-26)20-8-13(23-15)22-12-5-14(25-24-12)28-16(18)19/h5,7-9,11,16H,1-4,6H2,(H2,22,23,24,25).
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[2-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 397.36 g/mol, XLogP of 2.83, 7 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-fluoro-1-(oxan-4-yl)ethyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168751895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).