3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol

C27H33F2N7O3 — CID 166983021

IUPAC3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol
SMILESCN1CCC(n2cc(Oc3nc(-c4cc(N5CCC(F)(F)CC5)cc(C5(O)COC5)c4)cnc3N)cn2)CC1
InChIInChI=1S/C27H33F2N7O3/c1-34-6-2-20(3-7-34)36-15-22(13-32-36)39-25-24(30)31-14-23(33-25)18-10-19(26(37)16-38-17-26)12-21(11-18)35-8-4-27(28,29)5-9-35/h10-15,20,37H,2-9,16-17H2,1H3,(H2,30,31)
InChIKeyNOMLURRYSSRVPQ-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.43
Rot. Bonds6

About 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol

3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol (PubChem CID 166983021) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol
PubChem CID166983021
Molecular FormulaC27H33F2N7O3
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol
SMILESCN1CCC(n2cc(Oc3nc(-c4cc(N5CCC(F)(F)CC5)cc(C5(O)COC5)c4)cnc3N)cn2)CC1
InChIInChI=1S/C27H33F2N7O3/c1-34-6-2-20(3-7-34)36-15-22(13-32-36)39-25-24(30)31-14-23(33-25)18-10-19(26(37)16-38-17-26)12-21(11-18)35-8-4-27(28,29)5-9-35/h10-15,20,37H,2-9,16-17H2,1H3,(H2,30,31)
InChIKeyNOMLURRYSSRVPQ-UHFFFAOYSA-N
XLogP3.43
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol?
The IUPAC name of 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol (CID 166983021) is 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol?
The canonical SMILES for 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol is CN1CCC(n2cc(Oc3nc(-c4cc(N5CCC(F)(F)CC5)cc(C5(O)COC5)c4)cnc3N)cn2)CC1.
What is the InChIKey of 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol?
The InChIKey is NOMLURRYSSRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-34-6-2-20(3-7-34)36-15-22(13-32-36)39-25-24(30)31-14-23(33-25)18-10-19(26(37)16-38-17-26)12-21(11-18)35-8-4-27(28,29)5-9-35/h10-15,20,37H,2-9,16-17H2,1H3,(H2,30,31).
What are the key properties of 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol?
3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol has a molecular weight of 541.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-(4,4-difluoropiperidin-1-yl)phenyl]oxetan-3-ol is sourced from PubChem (CID 166983021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).