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

C36H27BrF6N8O3 — CID 167027637

IUPAC(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC[C@H]1Cn2c(c(C(=O)NCc3ccccc3-c3ccncn3)n(-c3ccc4c(cnn4CC(F)(F)F)c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C36H27BrF6N8O3/c1-20-16-49-30(17-48(20)33(53)21-6-8-27(37)26(13-21)36(41,42)43)31(32(52)45-14-22-4-2-3-5-25(22)28-10-11-44-19-46-28)51(34(49)54)24-7-9-29-23(12-24)15-47-50(29)18-35(38,39)40/h2-13,15,19-20H,14,16-18H2,1H3,(H,45,52)/t20-/m0/s1
InChIKeyBWDGBFXKZCDOMP-FQEVSTJZSA-N
MW813.56 g/mol
LogP6.76
Rot. Bonds7

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

(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 167027637) has the molecular formula C36H27BrF6N8O3 and a molecular weight of 813.56 g/mol. Its IUPAC name is (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID167027637
Molecular FormulaC36H27BrF6N8O3
Molecular Weight813.56 g/mol
Exact Mass812.13
IUPAC Name(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESC[C@H]1Cn2c(c(C(=O)NCc3ccccc3-c3ccncn3)n(-c3ccc4c(cnn4CC(F)(F)F)c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C36H27BrF6N8O3/c1-20-16-49-30(17-48(20)33(53)21-6-8-27(37)26(13-21)36(41,42)43)31(32(52)45-14-22-4-2-3-5-25(22)28-10-11-44-19-46-28)51(34(49)54)24-7-9-29-23(12-24)15-47-50(29)18-35(38,39)40/h2-13,15,19-20H,14,16-18H2,1H3,(H,45,52)/t20-/m0/s1
InChIKeyBWDGBFXKZCDOMP-FQEVSTJZSA-N
XLogP6.76
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.56
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 167027637) is (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)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-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is C[C@H]1Cn2c(c(C(=O)NCc3ccccc3-c3ccncn3)n(-c3ccc4c(cnn4CC(F)(F)F)c3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is BWDGBFXKZCDOMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C36H27BrF6N8O3/c1-20-16-49-30(17-48(20)33(53)21-6-8-27(37)26(13-21)36(41,42)43)31(32(52)45-14-22-4-2-3-5-25(22)28-10-11-44-19-46-28)51(34(49)54)24-7-9-29-23(12-24)15-47-50(29)18-35(38,39)40/h2-13,15,19-20H,14,16-18H2,1H3,(H,45,52)/t20-/m0/s1.
What are the key properties of (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
(6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 813.56 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-3-oxo-N-[(2-pyrimidin-4-ylphenyl)methyl]-2-[1-(2,2,2-trifluoroethyl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 167027637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).