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

C24H16F4N6O2 — CID 56832735

IUPAC7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile
SMILESN#Cc1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIInChI=1S/C24H16F4N6O2/c25-17-6-5-13(10-18-14-3-1-2-4-15(14)21(35)32-31-18)9-16(17)22(36)33-7-8-34-20(12-33)19(11-29)30-23(34)24(26,27)28/h1-6,9H,7-8,10,12H2,(H,32,35)
InChIKeyQERWDUVWGUUQKN-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.40
Rot. Bonds3

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

7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile (PubChem CID 56832735) has the molecular formula C24H16F4N6O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile.

Molecular Properties

Compound Name7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile
PubChem CID56832735
Molecular FormulaC24H16F4N6O2
Molecular Weight496.42 g/mol
Exact Mass496.13
IUPAC Name7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile
SMILESN#Cc1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIInChI=1S/C24H16F4N6O2/c25-17-6-5-13(10-18-14-3-1-2-4-15(14)21(35)32-31-18)9-16(17)22(36)33-7-8-34-20(12-33)19(11-29)30-23(34)24(26,27)28/h1-6,9H,7-8,10,12H2,(H,32,35)
InChIKeyQERWDUVWGUUQKN-UHFFFAOYSA-N
XLogP3.40
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.40
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]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile?
The IUPAC name of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile (CID 56832735) is 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile.
What is the SMILES notation for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile?
The canonical SMILES for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile is N#Cc1nc(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]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile?
The InChIKey is QERWDUVWGUUQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O2/c25-17-6-5-13(10-18-14-3-1-2-4-15(14)21(35)32-31-18)9-16(17)22(36)33-7-8-34-20(12-33)19(11-29)30-23(34)24(26,27)28/h1-6,9H,7-8,10,12H2,(H,32,35).
What are the key properties of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile?
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile has a molecular weight of 496.42 g/mol, XLogP of 3.40, 3 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]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonitrile is sourced from PubChem (CID 56832735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).