4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine

C28H34FN7O — CID 170064666

IUPAC4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine
SMILESCCN1CCC(n2cc(-c3cn(C)c4ncc(-c5cc(C)c(N6CCOCC6)c(F)c5)nc34)cn2)CC1
InChIInChI=1S/C28H34FN7O/c1-4-34-7-5-22(6-8-34)36-17-21(15-31-36)23-18-33(3)28-26(23)32-25(16-30-28)20-13-19(2)27(24(29)14-20)35-9-11-37-12-10-35/h13-18,22H,4-12H2,1-3H3
InChIKeyOIBNJHZGLSQECV-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.44
Rot. Bonds5

About 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine

4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine (PubChem CID 170064666) has the molecular formula C28H34FN7O and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine.

Molecular Properties

Compound Name4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine
PubChem CID170064666
Molecular FormulaC28H34FN7O
Molecular Weight503.63 g/mol
Exact Mass503.28
IUPAC Name4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine
SMILESCCN1CCC(n2cc(-c3cn(C)c4ncc(-c5cc(C)c(N6CCOCC6)c(F)c5)nc34)cn2)CC1
InChIInChI=1S/C28H34FN7O/c1-4-34-7-5-22(6-8-34)36-17-21(15-31-36)23-18-33(3)28-26(23)32-25(16-30-28)20-13-19(2)27(24(29)14-20)35-9-11-37-12-10-35/h13-18,22H,4-12H2,1-3H3
InChIKeyOIBNJHZGLSQECV-UHFFFAOYSA-N
XLogP4.44
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine?
The IUPAC name of 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine (CID 170064666) is 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine.
What is the SMILES notation for 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine?
The canonical SMILES for 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine is CCN1CCC(n2cc(-c3cn(C)c4ncc(-c5cc(C)c(N6CCOCC6)c(F)c5)nc34)cn2)CC1.
What is the InChIKey of 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine?
The InChIKey is OIBNJHZGLSQECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O/c1-4-34-7-5-22(6-8-34)36-17-21(15-31-36)23-18-33(3)28-26(23)32-25(16-30-28)20-13-19(2)27(24(29)14-20)35-9-11-37-12-10-35/h13-18,22H,4-12H2,1-3H3.
What are the key properties of 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine?
4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine has a molecular weight of 503.63 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-5-methylpyrrolo[2,3-b]pyrazin-2-yl]-2-fluoro-6-methylphenyl]morpholine is sourced from PubChem (CID 170064666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).