4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

C26H22N4O6 — CID 22179677

IUPAC4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC(C)(C)C(=O)O)cc3)c12
InChIInChI=1S/C26H22N4O6/c1-15-19(24(31)32)14-30-23(15)22(16(12-27)13-28-30)29-17-8-10-18(11-9-17)35-20-6-4-5-7-21(20)36-26(2,3)25(33)34/h4-11,13-14,29H,1-3H3,(H,31,32)(H,33,34)
InChIKeyVJAXTJNYISRWGZ-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.99
Rot. Bonds8

About 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179677) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179677
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC(C)(C)C(=O)O)cc3)c12
InChIInChI=1S/C26H22N4O6/c1-15-19(24(31)32)14-30-23(15)22(16(12-27)13-28-30)29-17-8-10-18(11-9-17)35-20-6-4-5-7-21(20)36-26(2,3)25(33)34/h4-11,13-14,29H,1-3H3,(H,31,32)(H,33,34)
InChIKeyVJAXTJNYISRWGZ-UHFFFAOYSA-N
XLogP4.99
TPSA146.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179677) is 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC(C)(C)C(=O)O)cc3)c12.
What is the InChIKey of 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is VJAXTJNYISRWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-15-19(24(31)32)14-30-23(15)22(16(12-27)13-28-30)29-17-8-10-18(11-9-17)35-20-6-4-5-7-21(20)36-26(2,3)25(33)34/h4-11,13-14,29H,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 486.48 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).