6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid

C₁₉H₂₀FN₅O₃ — CID 155318816

About 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid

6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 155318816) has the molecular formula C₁₉H₂₀FN₅O₃ and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
• PubChem CID: 155318816
• Molecular Formula: C₁₉H₂₀FN₅O₃
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.16
• IUPAC Name: 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
• SMILES: C[C@@H](Nc1ccc2ncc(C(=O)O)n2n1)c1cc(F)cc2c1O[C@@](C)(CN)C2
• InChI: InChI=1S/C19H20FN5O3/c1-10(13-6-12(20)5-11-7-19(2,9-21)28-17(11)13)23-15-3-4-16-22-8-14(18(26)27)25(16)24-15/h3-6,8,10H,7,9,21H2,1-2H3,(H,23,24)(H,26,27)/t10-,19-/m1/s1
• InChIKey: WEZNAYYVGHSHKH-GIGQVBGESA-N
• XLogP: 2.39
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.40
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid (CID 155318816) is 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid is C[C@@H](Nc1ccc2ncc(C(=O)O)n2n1)c1cc(F)cc2c1O[C@@](C)(CN)C2.

What is the InChIKey of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

The InChIKey is WEZNAYYVGHSHKH-GIGQVBGESA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-10(13-6-12(20)5-11-7-19(2,9-21)28-17(11)13)23-15-3-4-16-22-8-14(18(26)27)25(16)24-15/h3-6,8,10H,7,9,21H2,1-2H3,(H,23,24)(H,26,27)/t10-,19-/m1/s1.

What are the key properties of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?

6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 155318816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155318816 — identifiers, structure, computed properties (public domain)

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