1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide

C13H18FIN6O — CID 163526059

IUPAC1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCC2=CC=C(I)N(C)N2)nn1
InChIInChI=1S/C13H18FIN6O/c1-16-13(22)11-8-21(19-17-11)7-9(14)3-4-10-5-6-12(15)20(2)18-10/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,16,22)
InChIKeyDOVZJGIXZFKKBG-UHFFFAOYSA-N
MW420.23 g/mol
LogP1.37
Rot. Bonds6

About 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide (PubChem CID 163526059) has the molecular formula C13H18FIN6O and a molecular weight of 420.23 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide
PubChem CID163526059
Molecular FormulaC13H18FIN6O
Molecular Weight420.23 g/mol
Exact Mass420.06
IUPAC Name1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCC2=CC=C(I)N(C)N2)nn1
InChIInChI=1S/C13H18FIN6O/c1-16-13(22)11-8-21(19-17-11)7-9(14)3-4-10-5-6-12(15)20(2)18-10/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,16,22)
InChIKeyDOVZJGIXZFKKBG-UHFFFAOYSA-N
XLogP1.37
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118640594
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 148990259
1-[2-fluoro-4-[5-[hydroxy-(pyridin-2-ylmethylamino)methyl]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
CID 154982379
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
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
1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide
CID 144992710
1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide
CID 144992833
1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118653243
1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118626796
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 118640459
1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 154982337

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide (CID 163526059) is 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCC2=CC=C(I)N(C)N2)nn1.
What is the InChIKey of 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is DOVZJGIXZFKKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIN6O/c1-16-13(22)11-8-21(19-17-11)7-9(14)3-4-10-5-6-12(15)20(2)18-10/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,16,22).
What are the key properties of 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 420.23 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-iodo-2-methyl-1H-pyridazin-6-yl)butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 163526059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).