US10344025, Example 225

C21H23F3N8O3 — CID 118640350

IUPACN-methyl-1-[4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)CCCCC2=NN=C(C=C2)NC(=O)CC3=NC=CC(=C3)OCC(F)(F)F
InChIInChI=1S/C21H23F3N8O3/c1-25-20(34)17-12-32(31-29-17)9-3-2-4-14-5-6-18(30-28-14)27-19(33)11-15-10-16(7-8-26-15)35-13-21(22,23)24/h5-8,10,12H,2-4,9,11,13H2,1H3,(H,25,34)(H,27,30,33)
InChIKeyAUALMNZWHQWIDX-UHFFFAOYSA-N
MW492.50 g/mol
LogP1.00
Rot. Bonds11

About US10344025, Example 225

US10344025, Example 225 (PubChem CID 118640350) has the molecular formula C21H23F3N8O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameUS10344025, Example 225
PubChem CID118640350
Molecular FormulaC21H23F3N8O3
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-methyl-1-[4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)CCCCC2=NN=C(C=C2)NC(=O)CC3=NC=CC(=C3)OCC(F)(F)F
InChIInChI=1S/C21H23F3N8O3/c1-25-20(34)17-12-32(31-29-17)9-3-2-4-14-5-6-18(30-28-14)27-19(33)11-15-10-16(7-8-26-15)35-13-21(22,23)24/h5-8,10,12H,2-4,9,11,13H2,1H3,(H,25,34)(H,27,30,33)
InChIKeyAUALMNZWHQWIDX-UHFFFAOYSA-N
XLogP1.00
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity687

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
US10344025, Example 255
CID 118627264
1-(4-(6-(2-(4-cyclobutoxypyridin-2-yl)acetamido)pyridazin-3-yl)butyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118626788
US10344025, Example 192
CID 118626789
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 157
CID 118640266
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
US10344025, Example 551
CID 118641004
US10344025, Example 527
CID 118646689

Frequently Asked Questions

What is the IUPAC name of US10344025, Example 225?
The IUPAC name of US10344025, Example 225 (CID 118640350) is N-methyl-1-[4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for US10344025, Example 225?
The canonical SMILES for US10344025, Example 225 is CNC(=O)C1=CN(N=N1)CCCCC2=NN=C(C=C2)NC(=O)CC3=NC=CC(=C3)OCC(F)(F)F.
What is the InChIKey of US10344025, Example 225?
The InChIKey is AUALMNZWHQWIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O3/c1-25-20(34)17-12-32(31-29-17)9-3-2-4-14-5-6-18(30-28-14)27-19(33)11-15-10-16(7-8-26-15)35-13-21(22,23)24/h5-8,10,12H,2-4,9,11,13H2,1H3,(H,25,34)(H,27,30,33).
What are the key properties of US10344025, Example 225?
US10344025, Example 225 has a molecular weight of 492.50 g/mol, XLogP of 1.00, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US10344025, Example 225 is sourced from PubChem (CID 118640350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).