tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C24H26FN7O3 — CID 67387653

IUPACtert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)n3)cn2)CC1
InChIInChI=1S/C24H26FN7O3/c1-24(2,3)35-23(33)31-8-6-16(7-9-31)32-13-14(11-28-32)18-12-27-21(26)20(29-18)22-30-17-5-4-15(25)10-19(17)34-22/h4-5,10-13,16H,6-9H2,1-3H3,(H2,26,27)
InChIKeyYATLWMGNYSQTQF-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67387653) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67387653
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Nametert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)n3)cn2)CC1
InChIInChI=1S/C24H26FN7O3/c1-24(2,3)35-23(33)31-8-6-16(7-9-31)32-13-14(11-28-32)18-12-27-21(26)20(29-18)22-30-17-5-4-15(25)10-19(17)34-22/h4-5,10-13,16H,6-9H2,1-3H3,(H2,26,27)
InChIKeyYATLWMGNYSQTQF-UHFFFAOYSA-N
XLogP4.44
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67387653) is tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YATLWMGNYSQTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-24(2,3)35-23(33)31-8-6-16(7-9-31)32-13-14(11-28-32)18-12-27-21(26)20(29-18)22-30-17-5-4-15(25)10-19(17)34-22/h4-5,10-13,16H,6-9H2,1-3H3,(H2,26,27).
What are the key properties of tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-amino-6-(6-fluoro-1,3-benzoxazol-2-yl)pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67387653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).