1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C21H21F4N7O3 — CID 118640304

IUPAC1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C21H21F4N7O3/c1-26-20(34)17-12-32(31-29-17)9-3-2-4-14-5-8-18(30-28-14)27-19(33)11-13-10-15(6-7-16(13)22)35-21(23,24)25/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,34)(H,27,30,33)
InChIKeyHJGHWVMZLGWUJA-UHFFFAOYSA-N
MW495.44 g/mol
LogP2.67
Rot. Bonds10

About 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640304) has the molecular formula C21H21F4N7O3 and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640304
Molecular FormulaC21H21F4N7O3
Molecular Weight495.44 g/mol
Exact Mass495.16
IUPAC Name1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C21H21F4N7O3/c1-26-20(34)17-12-32(31-29-17)9-3-2-4-14-5-8-18(30-28-14)27-19(33)11-13-10-15(6-7-16(13)22)35-21(23,24)25/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,34)(H,27,30,33)
InChIKeyHJGHWVMZLGWUJA-UHFFFAOYSA-N
XLogP2.67
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

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Related Compounds

US10344025, Example 255
CID 118627264
Glutaminase-IN-1
CID 137319720
US10344025, Example 192
CID 118626789
US10344025, Example 157
CID 118640266
US10344025, Example 225
CID 118640350
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
US10344025, Example 551
CID 118641004
US10344025, Example 528
CID 118646547
US10344025, Example 32
CID 118646596
US10344025, Example 527
CID 118646689

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640304) is 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is HJGHWVMZLGWUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O3/c1-26-20(34)17-12-32(31-29-17)9-3-2-4-14-5-8-18(30-28-14)27-19(33)11-13-10-15(6-7-16(13)22)35-21(23,24)25/h5-8,10,12H,2-4,9,11H2,1H3,(H,26,34)(H,27,30,33).
What are the key properties of 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 495.44 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).