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

C23H29N7O4 — CID 118646632

IUPAC1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OCCOC)c3)nn2)nn1
InChIInChI=1S/C23H29N7O4/c1-24-23(32)20-16-30(29-27-20)11-4-3-7-18-9-10-21(28-26-18)25-22(31)15-17-6-5-8-19(14-17)34-13-12-33-2/h5-6,8-10,14,16H,3-4,7,11-13,15H2,1-2H3,(H,24,32)(H,25,28,31)
InChIKeyBEMFYLFTVLYCIJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.66
Rot. Bonds13

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

1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118646632) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118646632
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OCCOC)c3)nn2)nn1
InChIInChI=1S/C23H29N7O4/c1-24-23(32)20-16-30(29-27-20)11-4-3-7-18-9-10-21(28-26-18)25-22(31)15-17-6-5-8-19(14-17)34-13-12-33-2/h5-6,8-10,14,16H,3-4,7,11-13,15H2,1-2H3,(H,24,32)(H,25,28,31)
InChIKeyBEMFYLFTVLYCIJ-UHFFFAOYSA-N
XLogP1.66
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118640474
1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118640594
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 146526975
1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646595
1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 139460854
2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide
CID 138574684
N-methyl-1-[4-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxamide
CID 157250583
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
N-[6-[4-[2-[[2-[3-(2-hydroxyethoxy)phenyl]acetyl]amino]-3-methyl-2H-1,3,4-thiadiazol-5-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 139499389
N-[(5-methyl-2-pyridinyl)methyl]-1-[4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 139461027
1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 162701159

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118646632) is 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OCCOC)c3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is BEMFYLFTVLYCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-24-23(32)20-16-30(29-27-20)11-4-3-7-18-9-10-21(28-26-18)25-22(31)15-17-6-5-8-19(14-17)34-13-12-33-2/h5-6,8-10,14,16H,3-4,7,11-13,15H2,1-2H3,(H,24,32)(H,25,28,31).
What are the key properties of 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 1.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118646632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).