7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C33H25BrClF3N6O4 — CID 155285349

IUPAC7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1ccccc1-c1cccnn1)c1c2n(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C33H25BrClF3N6O4/c34-25-12-7-20(16-26(25)35)31(46)42-14-15-43-28(18-42)29(44(32(43)47)22-8-10-23(11-9-22)48-19-33(36,37)38)30(45)39-17-21-4-1-2-5-24(21)27-6-3-13-40-41-27/h1-13,16H,14-15,17-19H2,(H,39,45)
InChIKeyLWCWKDQPUUZABC-UHFFFAOYSA-N
MW741.95 g/mol
LogP6.04
Rot. Bonds8

About 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 155285349) has the molecular formula C33H25BrClF3N6O4 and a molecular weight of 741.95 g/mol. Its IUPAC name is 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID155285349
Molecular FormulaC33H25BrClF3N6O4
Molecular Weight741.95 g/mol
Exact Mass740.08
IUPAC Name7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1ccccc1-c1cccnn1)c1c2n(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C33H25BrClF3N6O4/c34-25-12-7-20(16-26(25)35)31(46)42-14-15-43-28(18-42)29(44(32(43)47)22-8-10-23(11-9-22)48-19-33(36,37)38)30(45)39-17-21-4-1-2-5-24(21)27-6-3-13-40-41-27/h1-13,16H,14-15,17-19H2,(H,39,45)
InChIKeyLWCWKDQPUUZABC-UHFFFAOYSA-N
XLogP6.04
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.95
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 155285349) is 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is O=C(NCc1ccccc1-c1cccnn1)c1c2n(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2.
What is the InChIKey of 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is LWCWKDQPUUZABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrClF3N6O4/c34-25-12-7-20(16-26(25)35)31(46)42-14-15-43-28(18-42)29(44(32(43)47)22-8-10-23(11-9-22)48-19-33(36,37)38)30(45)39-17-21-4-1-2-5-24(21)27-6-3-13-40-41-27/h1-13,16H,14-15,17-19H2,(H,39,45).
What are the key properties of 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 741.95 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 155285349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).