methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate

C26H24FN7O4 — CID 138703510

About methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate

methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 138703510) has the molecular formula C26H24FN7O4 and a molecular weight of 517.52 g/mol. Its IUPAC name is methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate
• PubChem CID: 138703510
• Molecular Formula: C26H24FN7O4
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.19
• IUPAC Name: methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)c1
• InChI: InChI=1S/C26H24FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-5-4-18-6-15(9-28)10-32-34(18)22)8-20(19)33-17-7-16(11-29-12-17)25(36)38-3/h4-8,10-13,23,37H,14H2,1-3H3,(H,30,33)(H,31,35)
• InChIKey: GXZVEYZDDAPIFV-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 154.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate (CID 138703510) is methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)c1.

What is the InChIKey of methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate?

The InChIKey is GXZVEYZDDAPIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-5-4-18-6-15(9-28)10-32-34(18)22)8-20(19)33-17-7-16(11-29-12-17)25(36)38-3/h4-8,10-13,23,37H,14H2,1-3H3,(H,30,33)(H,31,35).

What are the key properties of methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate?

methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 517.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 138703510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).