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

C32H27BrClFN6O4 — CID 155285642

IUPAC7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2c3n(c(=O)n2-c2ccc(-n4cccn4)cc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)c(F)c1
InChIInChI=1S/C32H27BrClFN6O4/c1-19(24-10-9-23(45-2)17-27(24)35)37-30(42)29-28-18-38(31(43)20-4-11-25(33)26(34)16-20)14-15-39(28)32(44)41(29)22-7-5-21(6-8-22)40-13-3-12-36-40/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,37,42)/t19-/m1/s1
InChIKeyGDTSREHHQQKJJK-LJQANCHMSA-N
MW693.96 g/mol
LogP5.54
Rot. Bonds7

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

7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 155285642) has the molecular formula C32H27BrClFN6O4 and a molecular weight of 693.96 g/mol. Its IUPAC name is 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID155285642
Molecular FormulaC32H27BrClFN6O4
Molecular Weight693.96 g/mol
Exact Mass692.09
IUPAC Name7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2c3n(c(=O)n2-c2ccc(-n4cccn4)cc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)c(F)c1
InChIInChI=1S/C32H27BrClFN6O4/c1-19(24-10-9-23(45-2)17-27(24)35)37-30(42)29-28-18-38(31(43)20-4-11-25(33)26(34)16-20)14-15-39(28)32(44)41(29)22-7-5-21(6-8-22)40-13-3-12-36-40/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,37,42)/t19-/m1/s1
InChIKeyGDTSREHHQQKJJK-LJQANCHMSA-N
XLogP5.54
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.96
LogP ≤ 55.54
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)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 155285642) is 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is COc1ccc([C@@H](C)NC(=O)c2c3n(c(=O)n2-c2ccc(-n4cccn4)cc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)c(F)c1.
What is the InChIKey of 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is GDTSREHHQQKJJK-LJQANCHMSA-N. The full InChI is InChI=1S/C32H27BrClFN6O4/c1-19(24-10-9-23(45-2)17-27(24)35)37-30(42)29-28-18-38(31(43)20-4-11-25(33)26(34)16-20)14-15-39(28)32(44)41(29)22-7-5-21(6-8-22)40-13-3-12-36-40/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,37,42)/t19-/m1/s1.
What are the key properties of 7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-(4-bromo-3-chlorobenzoyl)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 693.96 g/mol, XLogP of 5.54, 7 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)-N-[(1R)-1-(2-fluoro-4-methoxyphenyl)ethyl]-3-oxo-2-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 155285642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).