7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C26H22F4N6O3 — CID 56832687

IUPAC7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCN(C)C(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIInChI=1S/C26H22F4N6O3/c1-34(2)24(39)21-20-13-35(9-10-36(20)25(31-21)26(28,29)30)23(38)17-11-14(7-8-18(17)27)12-19-15-5-3-4-6-16(15)22(37)33-32-19/h3-8,11H,9-10,12-13H2,1-2H3,(H,33,37)
InChIKeyXBIJJQIOLLAVSW-UHFFFAOYSA-N
MW542.49 g/mol
LogP3.23
Rot. Bonds4

About 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 56832687) has the molecular formula C26H22F4N6O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID56832687
Molecular FormulaC26H22F4N6O3
Molecular Weight542.49 g/mol
Exact Mass542.17
IUPAC Name7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCN(C)C(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIInChI=1S/C26H22F4N6O3/c1-34(2)24(39)21-20-13-35(9-10-36(20)25(31-21)26(28,29)30)23(38)17-11-14(7-8-18(17)27)12-19-15-5-3-4-6-16(15)22(37)33-32-19/h3-8,11H,9-10,12-13H2,1-2H3,(H,33,37)
InChIKeyXBIJJQIOLLAVSW-UHFFFAOYSA-N
XLogP3.23
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 56832687) is 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CN(C)C(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2.
What is the InChIKey of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is XBIJJQIOLLAVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c1-34(2)24(39)21-20-13-35(9-10-36(20)25(31-21)26(28,29)30)23(38)17-11-14(7-8-18(17)27)12-19-15-5-3-4-6-16(15)22(37)33-32-19/h3-8,11H,9-10,12-13H2,1-2H3,(H,33,37).
What are the key properties of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 542.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N,N-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 56832687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).