5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C36H33F6N13O — CID 160672958

IUPAC5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILES[C-]#[N+]c1ccc(/N=C2\N=C(CCCCCCCN3C(=O)CNc4ncc(-c5ccc(-c6ncn[nH]6)nc5C)nc43)N3N=C(C(F)(F)F)CC23C)cc1C(F)(F)F
InChIInChI=1S/C36H33F6N13O/c1-20-22(11-13-25(48-20)30-46-19-47-52-30)26-17-44-31-32(50-26)54(29(56)18-45-31)14-8-6-4-5-7-9-28-51-33(34(2)16-27(36(40,41)42)53-55(28)34)49-21-10-12-24(43-3)23(15-21)35(37,38)39/h10-13,15,17,19H,4-9,14,16,18H2,1-2H3,(H,44,45)(H,46,47,52)/b49-33-
InChIKeyYFIMYIFBARFMLT-MVAUOWPQSA-N
MW777.74 g/mol
LogP7.83
Rot. Bonds11

About 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 160672958) has the molecular formula C36H33F6N13O and a molecular weight of 777.74 g/mol. Its IUPAC name is 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID160672958
Molecular FormulaC36H33F6N13O
Molecular Weight777.74 g/mol
Exact Mass777.28
IUPAC Name5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILES[C-]#[N+]c1ccc(/N=C2\N=C(CCCCCCCN3C(=O)CNc4ncc(-c5ccc(-c6ncn[nH]6)nc5C)nc43)N3N=C(C(F)(F)F)CC23C)cc1C(F)(F)F
InChIInChI=1S/C36H33F6N13O/c1-20-22(11-13-25(48-20)30-46-19-47-52-30)26-17-44-31-32(50-26)54(29(56)18-45-31)14-8-6-4-5-7-9-28-51-33(34(2)16-27(36(40,41)42)53-55(28)34)49-21-10-12-24(43-3)23(15-21)35(37,38)39/h10-13,15,17,19H,4-9,14,16,18H2,1-2H3,(H,44,45)(H,46,47,52)/b49-33-
InChIKeyYFIMYIFBARFMLT-MVAUOWPQSA-N
XLogP7.83
TPSA157.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.74
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58298318
CID 58298318
CID 58298326
CID 58298326
CID 58298327
CID 58298327
CID 46214389
CID 46214389
CID 51035919
CID 51035919
CID 59453031
CID 59453031
CID 140244219
CID 140244219
CID 147286326
CID 147286326
CID 149502355
CID 149502355
CID 153291391
CID 153291391
CID 153291396
CID 153291396
CID 153291457
CID 153291457

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 160672958) is 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is [C-]#[N+]c1ccc(/N=C2\N=C(CCCCCCCN3C(=O)CNc4ncc(-c5ccc(-c6ncn[nH]6)nc5C)nc43)N3N=C(C(F)(F)F)CC23C)cc1C(F)(F)F.
What is the InChIKey of 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is YFIMYIFBARFMLT-MVAUOWPQSA-N. The full InChI is InChI=1S/C36H33F6N13O/c1-20-22(11-13-25(48-20)30-46-19-47-52-30)26-17-44-31-32(50-26)54(29(56)18-45-31)14-8-6-4-5-7-9-28-51-33(34(2)16-27(36(40,41)42)53-55(28)34)49-21-10-12-24(43-3)23(15-21)35(37,38)39/h10-13,15,17,19H,4-9,14,16,18H2,1-2H3,(H,44,45)(H,46,47,52)/b49-33-.
What are the key properties of 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 777.74 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-[4-isocyano-3-(trifluoromethyl)phenyl]imino-3a-methyl-2-(trifluoromethyl)-3H-imidazo[1,5-b]pyrazol-6-yl]heptyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 160672958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).