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

C26H21F4N5O4 — CID 129262110

IUPACethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C26H21F4N5O4/c1-2-39-25(38)21-22(26(28,29)30)31-20-13-34(9-10-35(20)21)24(37)17-11-14(7-8-18(17)27)12-19-15-5-3-4-6-16(15)23(36)33-32-19/h3-8,11H,2,9-10,12-13H2,1H3,(H,33,36)
InChIKeyUEKRUAJWHOMOFV-UHFFFAOYSA-N
MW543.48 g/mol
LogP3.70
Rot. Bonds5

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

ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate (PubChem CID 129262110) has the molecular formula C26H21F4N5O4 and a molecular weight of 543.48 g/mol. Its IUPAC name is ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
PubChem CID129262110
Molecular FormulaC26H21F4N5O4
Molecular Weight543.48 g/mol
Exact Mass543.15
IUPAC Nameethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C26H21F4N5O4/c1-2-39-25(38)21-22(26(28,29)30)31-20-13-34(9-10-35(20)21)24(37)17-11-14(7-8-18(17)27)12-19-15-5-3-4-6-16(15)23(36)33-32-19/h3-8,11H,2,9-10,12-13H2,1H3,(H,33,36)
InChIKeyUEKRUAJWHOMOFV-UHFFFAOYSA-N
XLogP3.70
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate (CID 129262110) is ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is UEKRUAJWHOMOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O4/c1-2-39-25(38)21-22(26(28,29)30)31-20-13-34(9-10-35(20)21)24(37)17-11-14(7-8-18(17)27)12-19-15-5-3-4-6-16(15)23(36)33-32-19/h3-8,11H,2,9-10,12-13H2,1H3,(H,33,36).
What are the key properties of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 543.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 129262110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).