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

C16H19F2N7O2 — CID 168751891

IUPACN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@H]([C@@H]1CCCOC1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C16H19F2N7O2/c1-9(10-3-2-4-26-8-10)25-15-11(6-20-25)19-7-13(22-15)21-12-5-14(24-23-12)27-16(17)18/h5-7,9-10,16H,2-4,8H2,1H3,(H2,21,22,23,24)/t9-,10-/m1/s1
InChIKeyZNGNZSBVPQWFBY-NXEZZACHSA-N
MW379.37 g/mol
LogP2.88
Rot. Bonds6

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

N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168751891) has the molecular formula C16H19F2N7O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168751891
Molecular FormulaC16H19F2N7O2
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC NameN-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESC[C@H]([C@@H]1CCCOC1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C16H19F2N7O2/c1-9(10-3-2-4-26-8-10)25-15-11(6-20-25)19-7-13(22-15)21-12-5-14(24-23-12)27-16(17)18/h5-7,9-10,16H,2-4,8H2,1H3,(H2,21,22,23,24)/t9-,10-/m1/s1
InChIKeyZNGNZSBVPQWFBY-NXEZZACHSA-N
XLogP2.88
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.88
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-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168751891) is N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine is C[C@H]([C@@H]1CCCOC1)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is ZNGNZSBVPQWFBY-NXEZZACHSA-N. The full InChI is InChI=1S/C16H19F2N7O2/c1-9(10-3-2-4-26-8-10)25-15-11(6-20-25)19-7-13(22-15)21-12-5-14(24-23-12)27-16(17)18/h5-7,9-10,16H,2-4,8H2,1H3,(H2,21,22,23,24)/t9-,10-/m1/s1.
What are the key properties of N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine?
N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]-1-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 379.37 g/mol, XLogP of 2.88, 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-[(1R)-1-[(3S)-oxan-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168751891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).