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

C33H27BrClFN6O4 — CID 155285609

IUPAC7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1c(F)cccc1-n1cccn1)c1c2n(c(=O)n1-c1ccc(OC3CC3)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C33H27BrClFN6O4/c34-25-12-5-20(17-26(25)35)32(44)39-15-16-40-29(19-39)30(42(33(40)45)21-6-8-22(9-7-21)46-23-10-11-23)31(43)37-18-24-27(36)3-1-4-28(24)41-14-2-13-38-41/h1-9,12-14,17,23H,10-11,15-16,18-19H2,(H,37,43)
InChIKeyCHLPBFVTUFNSIS-UHFFFAOYSA-N
MW705.97 g/mol
LogP5.51
Rot. Bonds8

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

7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 155285609) has the molecular formula C33H27BrClFN6O4 and a molecular weight of 705.97 g/mol. Its IUPAC name is 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID155285609
Molecular FormulaC33H27BrClFN6O4
Molecular Weight705.97 g/mol
Exact Mass704.09
IUPAC Name7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESO=C(NCc1c(F)cccc1-n1cccn1)c1c2n(c(=O)n1-c1ccc(OC3CC3)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2
InChIInChI=1S/C33H27BrClFN6O4/c34-25-12-5-20(17-26(25)35)32(44)39-15-16-40-29(19-39)30(42(33(40)45)21-6-8-22(9-7-21)46-23-10-11-23)31(43)37-18-24-27(36)3-1-4-28(24)41-14-2-13-38-41/h1-9,12-14,17,23H,10-11,15-16,18-19H2,(H,37,43)
InChIKeyCHLPBFVTUFNSIS-UHFFFAOYSA-N
XLogP5.51
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.97
LogP ≤ 55.51
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)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 155285609) is 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is O=C(NCc1c(F)cccc1-n1cccn1)c1c2n(c(=O)n1-c1ccc(OC3CC3)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2.
What is the InChIKey of 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is CHLPBFVTUFNSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrClFN6O4/c34-25-12-5-20(17-26(25)35)32(44)39-15-16-40-29(19-39)30(42(33(40)45)21-6-8-22(9-7-21)46-23-10-11-23)31(43)37-18-24-27(36)3-1-4-28(24)41-14-2-13-38-41/h1-9,12-14,17,23H,10-11,15-16,18-19H2,(H,37,43).
What are the key properties of 7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 705.97 g/mol, XLogP of 5.51, 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)-2-(4-cyclopropyloxyphenyl)-N-[(2-fluoro-6-pyrazol-1-ylphenyl)methyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 155285609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).