1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

C19H16F2N6O2 — CID 118620922

IUPAC1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(F)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C19H16F2N6O2/c20-12(9-27-10-17(19(28)29)24-26-27)5-6-13-7-11-8-16(22-18(11)25-23-13)14-3-1-2-4-15(14)21/h1-4,7-8,10,12H,5-6,9H2,(H,22,25)(H,28,29)
InChIKeyNTQNKTVUZHZJQM-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (PubChem CID 118620922) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
PubChem CID118620922
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(F)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C19H16F2N6O2/c20-12(9-27-10-17(19(28)29)24-26-27)5-6-13-7-11-8-16(22-18(11)25-23-13)14-3-1-2-4-15(14)21/h1-4,7-8,10,12H,5-6,9H2,(H,22,25)(H,28,29)
InChIKeyNTQNKTVUZHZJQM-UHFFFAOYSA-N
XLogP3.02
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (CID 118620922) is 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(F)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The InChIKey is NTQNKTVUZHZJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c20-12(9-27-10-17(19(28)29)24-26-27)5-6-13-7-11-8-16(22-18(11)25-23-13)14-3-1-2-4-15(14)21/h1-4,7-8,10,12H,5-6,9H2,(H,22,25)(H,28,29).
What are the key properties of 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is sourced from PubChem (CID 118620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).