3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol

C23H27FN6O3 — CID 166983043

IUPAC3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4F)c3)n2)cc(C2(O)COC2)c1
InChIInChI=1S/C23H27FN6O3/c1-14-5-15(7-16(6-14)23(31)12-32-13-23)19-9-26-21(25)22(28-19)33-17-8-27-30(10-17)20-3-4-29(2)11-18(20)24/h5-10,18,20,31H,3-4,11-13H2,1-2H3,(H2,25,26)
InChIKeyQVNUKCIDHSUQDY-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.46
Rot. Bonds5

About 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol

3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol (PubChem CID 166983043) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol
PubChem CID166983043
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4F)c3)n2)cc(C2(O)COC2)c1
InChIInChI=1S/C23H27FN6O3/c1-14-5-15(7-16(6-14)23(31)12-32-13-23)19-9-26-21(25)22(28-19)33-17-8-27-30(10-17)20-3-4-29(2)11-18(20)24/h5-10,18,20,31H,3-4,11-13H2,1-2H3,(H2,25,26)
InChIKeyQVNUKCIDHSUQDY-UHFFFAOYSA-N
XLogP2.46
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol?
The IUPAC name of 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol (CID 166983043) is 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol.
What is the SMILES notation for 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol?
The canonical SMILES for 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4F)c3)n2)cc(C2(O)COC2)c1.
What is the InChIKey of 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol?
The InChIKey is QVNUKCIDHSUQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-14-5-15(7-16(6-14)23(31)12-32-13-23)19-9-26-21(25)22(28-19)33-17-8-27-30(10-17)20-3-4-29(2)11-18(20)24/h5-10,18,20,31H,3-4,11-13H2,1-2H3,(H2,25,26).
What are the key properties of 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol?
3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol has a molecular weight of 454.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-6-[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxetan-3-ol is sourced from PubChem (CID 166983043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).