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

C26H23N5O4 — CID 22179436

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

5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid (PubChem CID 22179436) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22179436
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid
• SMILES: Cc1c(NC(=O)CCCC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C26H23N5O4/c1-17-22(30-23(32)8-5-9-24(33)34)16-31-26(17)25(18(14-27)15-28-31)29-19-10-12-21(13-11-19)35-20-6-3-2-4-7-20/h2-4,6-7,10-13,15-16,29H,5,8-9H2,1H3,(H,30,32)(H,33,34)
• InChIKey: QDCMMSOKZIWDQB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 128.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid (CID 22179436) is 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid is Cc1c(NC(=O)CCCC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid?

The InChIKey is QDCMMSOKZIWDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-17-22(30-23(32)8-5-9-24(33)34)16-31-26(17)25(18(14-27)15-28-31)29-19-10-12-21(13-11-19)35-20-6-3-2-4-7-20/h2-4,6-7,10-13,15-16,29H,5,8-9H2,1H3,(H,30,32)(H,33,34).

What are the key properties of 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid?

5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid has a molecular weight of 469.50 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22179436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).