N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C31H30F3N7O4Se — CID 155528874

IUPACN-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)Nc1nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]1)cn2C
InChIInChI=1S/C31H30F3N7O4Se/c1-41-18-20(24-17-22(44-2)11-12-25(24)41)16-28(43)36-30-40-39-29(46-30)9-4-3-7-21-10-13-26(38-37-21)35-27(42)15-19-6-5-8-23(14-19)45-31(32,33)34/h5-6,8,10-14,17-18H,3-4,7,9,15-16H2,1-2H3,(H,35,38,42)(H,36,40,43)
InChIKeyMKBYKQXRYXKSPV-UHFFFAOYSA-N
MW700.58 g/mol
LogP4.65
Rot. Bonds13

About N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 155528874) has the molecular formula C31H30F3N7O4Se and a molecular weight of 700.58 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID155528874
Molecular FormulaC31H30F3N7O4Se
Molecular Weight700.58 g/mol
Exact Mass701.15
IUPAC NameN-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)Nc1nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]1)cn2C
InChIInChI=1S/C31H30F3N7O4Se/c1-41-18-20(24-17-22(44-2)11-12-25(24)41)16-28(43)36-30-40-39-29(46-30)9-4-3-7-21-10-13-26(38-37-21)35-27(42)15-19-6-5-8-23(14-19)45-31(32,33)34/h5-6,8,10-14,17-18H,3-4,7,9,15-16H2,1-2H3,(H,35,38,42)(H,36,40,43)
InChIKeyMKBYKQXRYXKSPV-UHFFFAOYSA-N
XLogP4.65
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

Glutaminase-IN-1
CID 137319720
N-[6-[4-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155537412
2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(2-ethyl-2H-pyrazol-3-yl)-acetamide
CID 9825026
N-(4-Methoxyphenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028949
3-(5-Methoxy-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727278
US10246426, Example 118
CID 118962011
US10246426, Example 91
CID 118962040
US10246426, Example 150
CID 118962104
US10246426, Example 129
CID 118962112
US10246426, Example 240
CID 118962138
US10246426, Example 89
CID 118962161
US11649255, Example 449
CID 164718024

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 155528874) is N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is COc1ccc2c(c1)c(CC(=O)Nc1nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]1)cn2C.
What is the InChIKey of N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MKBYKQXRYXKSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O4Se/c1-41-18-20(24-17-22(44-2)11-12-25(24)41)16-28(43)36-30-40-39-29(46-30)9-4-3-7-21-10-13-26(38-37-21)35-27(42)15-19-6-5-8-23(14-19)45-31(32,33)34/h5-6,8,10-14,17-18H,3-4,7,9,15-16H2,1-2H3,(H,35,38,42)(H,36,40,43).
What are the key properties of N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 700.58 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 155528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).