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

C33H25BrClF3N6O4 — CID 155285406

IUPAC7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1ccccc1-c1cnccn1)c1c2n(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C33H25BrClF3N6O4/c34-25-10-5-20(15-26(25)35)31(46)42-13-14-43-28(18-42)29(44(32(43)47)22-6-8-23(9-7-22)48-19-33(36,37)38)30(45)41-16-21-3-1-2-4-24(21)27-17-39-11-12-40-27/h1-12,15,17H,13-14,16,18-19H2,(H,41,45)
InChIKeyRLLZIVTWVITILS-UHFFFAOYSA-N
MW741.95 g/mol
LogP6.04
Rot. Bonds8

About 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyrazin-2-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-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 155285406) 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-pyrazin-2-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-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID155285406
Molecular FormulaC33H25BrClF3N6O4
Molecular Weight741.95 g/mol
Exact Mass740.08
IUPAC Name7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1ccccc1-c1cnccn1)c1c2n(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C33H25BrClF3N6O4/c34-25-10-5-20(15-26(25)35)31(46)42-13-14-43-28(18-42)29(44(32(43)47)22-6-8-23(9-7-22)48-19-33(36,37)38)30(45)41-16-21-3-1-2-4-24(21)27-17-39-11-12-40-27/h1-12,15,17H,13-14,16,18-19H2,(H,41,45)
InChIKeyRLLZIVTWVITILS-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-pyrazin-2-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-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 155285406) is 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyrazin-2-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-pyrazin-2-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-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is O=C(NCc1ccccc1-c1cnccn1)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-pyrazin-2-ylphenyl)methyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is RLLZIVTWVITILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrClF3N6O4/c34-25-10-5-20(15-26(25)35)31(46)42-13-14-43-28(18-42)29(44(32(43)47)22-6-8-23(9-7-22)48-19-33(36,37)38)30(45)41-16-21-3-1-2-4-24(21)27-17-39-11-12-40-27/h1-12,15,17H,13-14,16,18-19H2,(H,41,45).
What are the key properties of 7-(4-bromo-3-chlorobenzoyl)-3-oxo-N-[(2-pyrazin-2-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-pyrazin-2-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-pyrazin-2-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 155285406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).