ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate

C27H21F3N4O5 — CID 21025110

About ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025110) has the molecular formula C27H21F3N4O5 and a molecular weight of 538.48 g/mol. Its IUPAC name is ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate
• PubChem CID: 21025110
• Molecular Formula: C27H21F3N4O5
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.15
• IUPAC Name: ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate
• SMILES: CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(COC(=O)C(F)(F)F)c3)c2c1C
• InChI: InChI=1S/C27H21F3N4O5/c1-3-37-25(35)21-14-34-24(16(21)2)23(18(12-31)13-32-34)33-19-9-10-22(39-20-7-5-4-6-8-20)17(11-19)15-38-26(36)27(28,29)30/h4-11,13-14,33H,3,15H2,1-2H3
• InChIKey: HLNVKYPAPDOQPT-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

The IUPAC name of ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025110) is ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate.

What is the SMILES notation for ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

The canonical SMILES for ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(COC(=O)C(F)(F)F)c3)c2c1C.

What is the InChIKey of ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

The InChIKey is HLNVKYPAPDOQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O5/c1-3-37-25(35)21-14-34-24(16(21)2)23(18(12-31)13-32-34)33-19-9-10-22(39-20-7-5-4-6-8-20)17(11-19)15-38-26(36)27(28,29)30/h4-11,13-14,33H,3,15H2,1-2H3.

What are the key properties of ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate?

ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 538.48 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).