4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide

C29H33F3N8O3 — CID 144510145

IUPAC4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide
SMILESC=C/C(=C\C(=N/C)NC(=O)c1ccc(-c2nc(C3CCCN(C(=O)CCOCC)C3)n3ncnc(N)c23)cc1)C(F)(F)F
InChIInChI=1S/C29H33F3N8O3/c1-4-21(29(30,31)32)15-22(34-3)37-28(42)19-10-8-18(9-11-19)24-25-26(33)35-17-36-40(25)27(38-24)20-7-6-13-39(16-20)23(41)12-14-43-5-2/h4,8-11,15,17,20H,1,5-7,12-14,16H2,2-3H3,(H2,33,35,36)(H,34,37,42)/b21-15+
InChIKeyGIPAWTZSHAOCPM-RCCKNPSSSA-N
MW598.63 g/mol
LogP3.94
Rot. Bonds9

About 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide

4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide (PubChem CID 144510145) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide
PubChem CID144510145
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Name4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide
SMILESC=C/C(=C\C(=N/C)NC(=O)c1ccc(-c2nc(C3CCCN(C(=O)CCOCC)C3)n3ncnc(N)c23)cc1)C(F)(F)F
InChIInChI=1S/C29H33F3N8O3/c1-4-21(29(30,31)32)15-22(34-3)37-28(42)19-10-8-18(9-11-19)24-25-26(33)35-17-36-40(25)27(38-24)20-7-6-13-39(16-20)23(41)12-14-43-5-2/h4,8-11,15,17,20H,1,5-7,12-14,16H2,2-3H3,(H2,33,35,36)(H,34,37,42)/b21-15+
InChIKeyGIPAWTZSHAOCPM-RCCKNPSSSA-N
XLogP3.94
TPSA140.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide with MolForge

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Related Compounds

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
4-[4-amino-7-(1-cyanopiperidin-3-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]benzamide
CID 145011148
4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222721
4-[8-amino-3-[1-(2,2-difluorobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71222879
4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1H-imidazol-2-yl)benzamide
CID 138601033
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]benzaldehyde
CID 138600992
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 138600995
4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide
CID 123838771
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
CID 138601029
benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 90323689
1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one
CID 145113856
4-[8-amino-3-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223186

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide?
The IUPAC name of 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide (CID 144510145) is 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide.
What is the SMILES notation for 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide?
The canonical SMILES for 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide is C=C/C(=C\C(=N/C)NC(=O)c1ccc(-c2nc(C3CCCN(C(=O)CCOCC)C3)n3ncnc(N)c23)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide?
The InChIKey is GIPAWTZSHAOCPM-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-4-21(29(30,31)32)15-22(34-3)37-28(42)19-10-8-18(9-11-19)24-25-26(33)35-17-36-40(25)27(38-24)20-7-6-13-39(16-20)23(41)12-14-43-5-2/h4,8-11,15,17,20H,1,5-7,12-14,16H2,2-3H3,(H2,33,35,36)(H,34,37,42)/b21-15+.
What are the key properties of 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide?
4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide has a molecular weight of 598.63 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[1-(3-ethoxypropanoyl)piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[N-methyl-C-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]carbonimidoyl]benzamide is sourced from PubChem (CID 144510145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).