[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate

C22H15F3N4O4S — CID 86594742

IUPAC[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H15F3N4O4S/c1-14-19(33-34(30,31)22(23,24)25)13-29-21(14)20(15(11-26)12-27-29)28-16-7-9-18(10-8-16)32-17-5-3-2-4-6-17/h2-10,12-13,28H,1H3
InChIKeyOLRLXOOPDRJMSX-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.28
Rot. Bonds6

About [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate

[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate (PubChem CID 86594742) has the molecular formula C22H15F3N4O4S and a molecular weight of 488.45 g/mol. Its IUPAC name is [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate
PubChem CID86594742
Molecular FormulaC22H15F3N4O4S
Molecular Weight488.45 g/mol
Exact Mass488.08
IUPAC Name[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H15F3N4O4S/c1-14-19(33-34(30,31)22(23,24)25)13-29-21(14)20(15(11-26)12-27-29)28-16-7-9-18(10-8-16)32-17-5-3-2-4-6-17/h2-10,12-13,28H,1H3
InChIKeyOLRLXOOPDRJMSX-UHFFFAOYSA-N
XLogP5.28
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
3-cyano-N-[3-(dimethylamino)propyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791559
3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 91450403
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 143026262
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482

Frequently Asked Questions

What is the IUPAC name of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate (CID 86594742) is [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate?
The InChIKey is OLRLXOOPDRJMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4S/c1-14-19(33-34(30,31)22(23,24)25)13-29-21(14)20(15(11-26)12-27-29)28-16-7-9-18(10-8-16)32-17-5-3-2-4-6-17/h2-10,12-13,28H,1H3.
What are the key properties of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate?
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate has a molecular weight of 488.45 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86594742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).