tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate

C25H29BrFN5O5 — CID 89029675

IUPACtert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-c2cc(-c3nc(Br)cnc3NC(=O)OC(C)(C)C)on2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29BrFN5O5/c1-24(2,3)35-22(33)30-21-20(29-19(26)12-28-21)18-11-17(31-37-18)15-9-8-14(10-16(15)27)13-32(7)23(34)36-25(4,5)6/h8-12H,13H2,1-7H3,(H,28,30,33)
InChIKeyIAYYBIOXKOKAPA-UHFFFAOYSA-N
MW578.44 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate (PubChem CID 89029675) has the molecular formula C25H29BrFN5O5 and a molecular weight of 578.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
PubChem CID89029675
Molecular FormulaC25H29BrFN5O5
Molecular Weight578.44 g/mol
Exact Mass577.13
IUPAC Nametert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-c2cc(-c3nc(Br)cnc3NC(=O)OC(C)(C)C)on2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29BrFN5O5/c1-24(2,3)35-22(33)30-21-20(29-19(26)12-28-21)18-11-17(31-37-18)15-9-8-14(10-16(15)27)13-32(7)23(34)36-25(4,5)6/h8-12H,13H2,1-7H3,(H,28,30,33)
InChIKeyIAYYBIOXKOKAPA-UHFFFAOYSA-N
XLogP6.41
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.44
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate (CID 89029675) is tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(-c2cc(-c3nc(Br)cnc3NC(=O)OC(C)(C)C)on2)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
The InChIKey is IAYYBIOXKOKAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrFN5O5/c1-24(2,3)35-22(33)30-21-20(29-19(26)12-28-21)18-11-17(31-37-18)15-9-8-14(10-16(15)27)13-32(7)23(34)36-25(4,5)6/h8-12H,13H2,1-7H3,(H,28,30,33).
What are the key properties of tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate has a molecular weight of 578.44 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 89029675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).