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

C25H21F3N6O3 — CID 56832686

IUPACN-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2
InChIInChI=1S/C25H21F3N6O3/c1-29-22(36)20-19-13-33(9-10-34(19)24(30-20)25(26,27)28)23(37)15-6-4-5-14(11-15)12-18-16-7-2-3-8-17(16)21(35)32-31-18/h2-8,11H,9-10,12-13H2,1H3,(H,29,36)(H,32,35)
InChIKeyRHNYHTDFCOMIFJ-UHFFFAOYSA-N
MW510.48 g/mol
LogP2.74
Rot. Bonds4

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

N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 56832686) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID56832686
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC NameN-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2
InChIInChI=1S/C25H21F3N6O3/c1-29-22(36)20-19-13-33(9-10-34(19)24(30-20)25(26,27)28)23(37)15-6-4-5-14(11-15)12-18-16-7-2-3-8-17(16)21(35)32-31-18/h2-8,11H,9-10,12-13H2,1H3,(H,29,36)(H,32,35)
InChIKeyRHNYHTDFCOMIFJ-UHFFFAOYSA-N
XLogP2.74
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 56832686) is N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is CNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)c1cccc(Cc3n[nH]c(=O)c4ccccc34)c1)CC2.
What is the InChIKey of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is RHNYHTDFCOMIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-29-22(36)20-19-13-33(9-10-34(19)24(30-20)25(26,27)28)23(37)15-6-4-5-14(11-15)12-18-16-7-2-3-8-17(16)21(35)32-31-18/h2-8,11H,9-10,12-13H2,1H3,(H,29,36)(H,32,35).
What are the key properties of N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 510.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 56832686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).