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

C30H28F3N7O3Se — CID 155537412

IUPACN-[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
SMILESCn1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]2)c2ccccc21
InChIInChI=1S/C30H28F3N7O3Se/c1-40-18-20(23-10-3-4-11-24(23)40)17-27(42)35-29-39-38-28(44-29)12-5-2-8-21-13-14-25(37-36-21)34-26(41)16-19-7-6-9-22(15-19)43-30(31,32)33/h3-4,6-7,9-11,13-15,18H,2,5,8,12,16-17H2,1H3,(H,34,37,41)(H,35,39,42)
InChIKeyKXEMFXKENLKIDH-UHFFFAOYSA-N
MW670.55 g/mol
LogP4.64
Rot. Bonds12

About 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

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 (PubChem CID 155537412) has the molecular formula C30H28F3N7O3Se and a molecular weight of 670.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155537412
Molecular FormulaC30H28F3N7O3Se
Molecular Weight670.55 g/mol
Exact Mass671.14
IUPAC NameN-[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
SMILESCn1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]2)c2ccccc21
InChIInChI=1S/C30H28F3N7O3Se/c1-40-18-20(23-10-3-4-11-24(23)40)17-27(42)35-29-39-38-28(44-29)12-5-2-8-21-13-14-25(37-36-21)34-26(41)16-19-7-6-9-22(15-19)43-30(31,32)33/h3-4,6-7,9-11,13-15,18H,2,5,8,12,16-17H2,1H3,(H,34,37,41)(H,35,39,42)
InChIKeyKXEMFXKENLKIDH-UHFFFAOYSA-N
XLogP4.64
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is KXEMFXKENLKIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3Se/c1-40-18-20(23-10-3-4-11-24(23)40)17-27(42)35-29-39-38-28(44-29)12-5-2-8-21-13-14-25(37-36-21)34-26(41)16-19-7-6-9-22(15-19)43-30(31,32)33/h3-4,6-7,9-11,13-15,18H,2,5,8,12,16-17H2,1H3,(H,34,37,41)(H,35,39,42).
What are the key properties of 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?
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 has a molecular weight of 670.55 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).