N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C23H26F3N7O3 — CID 118640645

IUPACN-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C23H26F3N7O3/c1-15(2)27-22(35)19-14-33(32-30-19)11-4-3-7-17-9-10-20(31-29-17)28-21(34)13-16-6-5-8-18(12-16)36-23(24,25)26/h5-6,8-10,12,14-15H,3-4,7,11,13H2,1-2H3,(H,27,35)(H,28,31,34)
InChIKeyMYEUJOBFYOFELD-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.31
Rot. Bonds11

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

N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640645) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640645
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC NameN-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C23H26F3N7O3/c1-15(2)27-22(35)19-14-33(32-30-19)11-4-3-7-17-9-10-20(31-29-17)28-21(34)13-16-6-5-8-18(12-16)36-23(24,25)26/h5-6,8-10,12,14-15H,3-4,7,11,13H2,1-2H3,(H,27,35)(H,28,31,34)
InChIKeyMYEUJOBFYOFELD-UHFFFAOYSA-N
XLogP3.31
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640645) is N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CC(C)NC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is MYEUJOBFYOFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3/c1-15(2)27-22(35)19-14-33(32-30-19)11-4-3-7-17-9-10-20(31-29-17)28-21(34)13-16-6-5-8-18(12-16)36-23(24,25)26/h5-6,8-10,12,14-15H,3-4,7,11,13H2,1-2H3,(H,27,35)(H,28,31,34).
What are the key properties of N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 505.50 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).