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

C25H22F4N8O5Se — CID 155537207

IUPACN-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cn3cc(F)c(=O)[nH]c3=O)[se]2)nn1
InChIInChI=1S/C25H22F4N8O5Se/c26-17-12-37(24(41)32-22(17)40)13-20(39)31-23-36-35-21(43-23)7-2-1-5-15-8-9-18(34-33-15)30-19(38)11-14-4-3-6-16(10-14)42-25(27,28)29/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,30,34,38)(H,31,36,39)(H,32,40,41)
InChIKeyKNKZSRXKWBTYQM-UHFFFAOYSA-N
MW669.45 g/mol
LogP1.60
Rot. Bonds12

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

N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 155537207) has the molecular formula C25H22F4N8O5Se and a molecular weight of 669.45 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-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-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID155537207
Molecular FormulaC25H22F4N8O5Se
Molecular Weight669.45 g/mol
Exact Mass670.08
IUPAC NameN-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cn3cc(F)c(=O)[nH]c3=O)[se]2)nn1
InChIInChI=1S/C25H22F4N8O5Se/c26-17-12-37(24(41)32-22(17)40)13-20(39)31-23-36-35-21(43-23)7-2-1-5-15-8-9-18(34-33-15)30-19(38)11-14-4-3-6-16(10-14)42-25(27,28)29/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,30,34,38)(H,31,36,39)(H,32,40,41)
InChIKeyKNKZSRXKWBTYQM-UHFFFAOYSA-N
XLogP1.60
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-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-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 155537207) is N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-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-fluoro-2,4-dioxopyrimidin-1-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-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cn3cc(F)c(=O)[nH]c3=O)[se]2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KNKZSRXKWBTYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O5Se/c26-17-12-37(24(41)32-22(17)40)13-20(39)31-23-36-35-21(43-23)7-2-1-5-15-8-9-18(34-33-15)30-19(38)11-14-4-3-6-16(10-14)42-25(27,28)29/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,30,34,38)(H,31,36,39)(H,32,40,41).
What are the key properties of N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 669.45 g/mol, XLogP of 1.60, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 155537207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).