1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

C22H20F2N6O2 — CID 118620888

IUPAC1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2cc3c(-c4ccc(F)cc4F)c(C4CC4)[nH]c3nn2)nn1
InChIInChI=1S/C22H20F2N6O2/c23-13-6-7-15(17(24)9-13)19-16-10-14(26-28-21(16)25-20(19)12-4-5-12)3-1-2-8-30-11-18(22(31)32)27-29-30/h6-7,9-12H,1-5,8H2,(H,25,28)(H,31,32)
InChIKeyXSIIBBZRBPAHAJ-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (PubChem CID 118620888) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
PubChem CID118620888
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2cc3c(-c4ccc(F)cc4F)c(C4CC4)[nH]c3nn2)nn1
InChIInChI=1S/C22H20F2N6O2/c23-13-6-7-15(17(24)9-13)19-16-10-14(26-28-21(16)25-20(19)12-4-5-12)3-1-2-8-30-11-18(22(31)32)27-29-30/h6-7,9-12H,1-5,8H2,(H,25,28)(H,31,32)
InChIKeyXSIIBBZRBPAHAJ-UHFFFAOYSA-N
XLogP4.09
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (CID 118620888) is 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCCCc2cc3c(-c4ccc(F)cc4F)c(C4CC4)[nH]c3nn2)nn1.
What is the InChIKey of 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The InChIKey is XSIIBBZRBPAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-13-6-7-15(17(24)9-13)19-16-10-14(26-28-21(16)25-20(19)12-4-5-12)3-1-2-8-30-11-18(22(31)32)27-29-30/h6-7,9-12H,1-5,8H2,(H,25,28)(H,31,32).
What are the key properties of 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyclopropyl-5-(2,4-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is sourced from PubChem (CID 118620888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).