8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide

C26H28F3N7O3 — CID 144510274

IUPAC8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
SMILESC=C/C(=C\C(=N/C)NC(=O)c1ccc(-c2nc(C)n3c(C(=O)NCCCOC)cnc(N)c23)cc1)C(F)(F)F
InChIInChI=1S/C26H28F3N7O3/c1-5-18(26(27,28)29)13-20(31-3)35-24(37)17-9-7-16(8-10-17)21-22-23(30)33-14-19(36(22)15(2)34-21)25(38)32-11-6-12-39-4/h5,7-10,13-14H,1,6,11-12H2,2-4H3,(H2,30,33)(H,32,38)(H,31,35,37)/b18-13+
InChIKeyGUAJGTIBPNSYPX-QGOAFFKASA-N
MW543.55 g/mol
LogP3.49
Rot. Bonds9

About 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide

8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide (PubChem CID 144510274) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
PubChem CID144510274
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
SMILESC=C/C(=C\C(=N/C)NC(=O)c1ccc(-c2nc(C)n3c(C(=O)NCCCOC)cnc(N)c23)cc1)C(F)(F)F
InChIInChI=1S/C26H28F3N7O3/c1-5-18(26(27,28)29)13-20(31-3)35-24(37)17-9-7-16(8-10-17)21-22-23(30)33-14-19(36(22)15(2)34-21)25(38)32-11-6-12-39-4/h5,7-10,13-14H,1,6,11-12H2,2-4H3,(H2,30,33)(H,32,38)(H,31,35,37)/b18-13+
InChIKeyGUAJGTIBPNSYPX-QGOAFFKASA-N
XLogP3.49
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
CID 71223410
8-amino-N-benzyl-3-methyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
CID 71222749
8-amino-N,N,3-trimethyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
CID 71222941
N-(3-methoxypropyl)-4-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 42635274
N-(3-methoxypropyl)-2-methylpyrazole-3-carboxamide
CID 19475749
4-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-N-[(2E)-2-ethenylpenta-2,4-dienyl]benzamide;methanol
CID 144840539
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861
3-amino-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 104740997
N-(3-methoxypropyl)-4-[[2-(3-methoxypropylamino)acetyl]amino]benzamide
CID 54828874
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
6-(butylamino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109151550
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide (CID 144510274) is 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide is C=C/C(=C\C(=N/C)NC(=O)c1ccc(-c2nc(C)n3c(C(=O)NCCCOC)cnc(N)c23)cc1)C(F)(F)F.
What is the InChIKey of 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is GUAJGTIBPNSYPX-QGOAFFKASA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-5-18(26(27,28)29)13-20(31-3)35-24(37)17-9-7-16(8-10-17)21-22-23(30)33-14-19(36(22)15(2)34-21)25(38)32-11-6-12-39-4/h5,7-10,13-14H,1,6,11-12H2,2-4H3,(H2,30,33)(H,32,38)(H,31,35,37)/b18-13+.
What are the key properties of 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide?
8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-(3-methoxypropyl)-3-methyl-1-[4-[[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 144510274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).