6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C19H22BrFN4O2 — CID 54761630

IUPAC6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(Br)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H22BrFN4O2/c1-19(2,3)23-18(27)24-7-8-25-13(10-24)15(17(22)26)14(16(25)20)11-5-4-6-12(21)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,22,26)(H,23,27)
InChIKeyICZBTKHHJWGRTC-UHFFFAOYSA-N
MW437.31 g/mol
LogP3.48
Rot. Bonds2

About 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 54761630) has the molecular formula C19H22BrFN4O2 and a molecular weight of 437.31 g/mol. Its IUPAC name is 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID54761630
Molecular FormulaC19H22BrFN4O2
Molecular Weight437.31 g/mol
Exact Mass436.09
IUPAC Name6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2c(Br)c(-c3cccc(F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H22BrFN4O2/c1-19(2,3)23-18(27)24-7-8-25-13(10-24)15(17(22)26)14(16(25)20)11-5-4-6-12(21)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,22,26)(H,23,27)
InChIKeyICZBTKHHJWGRTC-UHFFFAOYSA-N
XLogP3.48
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 54761630) is 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCn2c(Br)c(-c3cccc(F)c3)c(C(N)=O)c2C1.
What is the InChIKey of 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is ICZBTKHHJWGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN4O2/c1-19(2,3)23-18(27)24-7-8-25-13(10-24)15(17(22)26)14(16(25)20)11-5-4-6-12(21)9-11/h4-6,9H,7-8,10H2,1-3H3,(H2,22,26)(H,23,27).
What are the key properties of 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 437.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-tert-butyl-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 54761630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).