4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid

C21H16ClFN4O3 — CID 141134562

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid (PubChem CID 141134562) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid
• PubChem CID: 141134562
• Molecular Formula: C21H16ClFN4O3
• Molecular Weight: 426.84 g/mol
• Exact Mass: 426.09
• IUPAC Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C21H16ClFN4O3/c1-11-18-16(26-19(11)21(28)29)9-24-27-20(18)25-14-5-6-17(15(22)8-14)30-10-12-3-2-4-13(23)7-12/h2-9,26H,10H2,1H3,(H,25,27)(H,28,29)
• InChIKey: HJNYRKTWIJDSBM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid?

The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid (CID 141134562) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid.

What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid?

The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid?

The InChIKey is HJNYRKTWIJDSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c1-11-18-16(26-19(11)21(28)29)9-24-27-20(18)25-14-5-6-17(15(22)8-14)30-10-12-3-2-4-13(23)7-12/h2-9,26H,10H2,1H3,(H,25,27)(H,28,29).

What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid?

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid has a molecular weight of 426.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid is sourced from PubChem (CID 141134562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).