(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C37H32BrF3N8O4 — CID 165107943

IUPAC(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3c(C(=O)NCc4ccccc4-c4ncccn4)n(-c4ccc5nn(C[C@@H](O)C(F)(F)F)cc5c4)c(=O)n3C[C@@H]2C)ccc1Br
InChIInChI=1S/C37H32BrF3N8O4/c1-21-14-23(8-10-28(21)38)35(52)47-19-30-32(34(51)44-16-24-6-3-4-7-27(24)33-42-12-5-13-43-33)49(36(53)48(30)17-22(47)2)26-9-11-29-25(15-26)18-46(45-29)20-31(50)37(39,40)41/h3-15,18,22,31,50H,16-17,19-20H2,1-2H3,(H,44,51)/t22-,31+/m0/s1
InChIKeyZLQYQWZOEACIBC-WKRVVKTRSA-N
MW789.61 g/mol
LogP5.41
Rot. Bonds8

About (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 165107943) has the molecular formula C37H32BrF3N8O4 and a molecular weight of 789.61 g/mol. Its IUPAC name is (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID165107943
Molecular FormulaC37H32BrF3N8O4
Molecular Weight789.61 g/mol
Exact Mass788.17
IUPAC Name(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3c(C(=O)NCc4ccccc4-c4ncccn4)n(-c4ccc5nn(C[C@@H](O)C(F)(F)F)cc5c4)c(=O)n3C[C@@H]2C)ccc1Br
InChIInChI=1S/C37H32BrF3N8O4/c1-21-14-23(8-10-28(21)38)35(52)47-19-30-32(34(51)44-16-24-6-3-4-7-27(24)33-42-12-5-13-43-33)49(36(53)48(30)17-22(47)2)26-9-11-29-25(15-26)18-46(45-29)20-31(50)37(39,40)41/h3-15,18,22,31,50H,16-17,19-20H2,1-2H3,(H,44,51)/t22-,31+/m0/s1
InChIKeyZLQYQWZOEACIBC-WKRVVKTRSA-N
XLogP5.41
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide with MolForge

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Related Compounds

(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 164982224
(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 164980262
(6R)-2-(1,2-benzoxazol-5-yl)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165070602
(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 164992440
(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyridazin-3-ylphenyl)methyl]-2-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165110025
(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[4-[(2R)-2-(methylamino)propoxy]phenyl]-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165035640
7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[4-[(2S)-2-(methylamino)propoxy]phenyl]-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165010454
(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[4-[(2R)-2-(methylamino)propoxy]phenyl]-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165035639
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 167027541
(6S)-2-[1-(azetidin-3-yl)indazol-5-yl]-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 164948935
(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[1-[(2R)-2-hydroxypropyl]indazol-5-yl]-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 167027613
7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 165070346

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 165107943) is (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is Cc1cc(C(=O)N2Cc3c(C(=O)NCc4ccccc4-c4ncccn4)n(-c4ccc5nn(C[C@@H](O)C(F)(F)F)cc5c4)c(=O)n3C[C@@H]2C)ccc1Br.
What is the InChIKey of (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is ZLQYQWZOEACIBC-WKRVVKTRSA-N. The full InChI is InChI=1S/C37H32BrF3N8O4/c1-21-14-23(8-10-28(21)38)35(52)47-19-30-32(34(51)44-16-24-6-3-4-7-27(24)33-42-12-5-13-43-33)49(36(53)48(30)17-22(47)2)26-9-11-29-25(15-26)18-46(45-29)20-31(50)37(39,40)41/h3-15,18,22,31,50H,16-17,19-20H2,1-2H3,(H,44,51)/t22-,31+/m0/s1.
What are the key properties of (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
(6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 789.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(4-bromo-3-methylbenzoyl)-6-methyl-3-oxo-N-[(2-pyrimidin-2-ylphenyl)methyl]-2-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 165107943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).