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

C25H28FN7O4 — CID 138703476

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

methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 138703476) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 138703476
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1CC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
• InChI: InChI=1S/C25H28FN7O4/c1-25(2,36)22(26)13-29-23(34)18-12-28-20(21-5-4-17-8-15(10-27)11-30-33(17)21)9-19(18)31-16-6-7-32(14-16)24(35)37-3/h4-5,8-9,11-12,16,22,36H,6-7,13-14H2,1-3H3,(H,28,31)(H,29,34)/t16-,22-/m1/s1
• InChIKey: GUJSUURNRWCKEQ-OPAMFIHVSA-N
• XLogP: 2.36
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 138703476) is methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.

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

The InChIKey is GUJSUURNRWCKEQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-25(2,36)22(26)13-29-23(34)18-12-28-20(21-5-4-17-8-15(10-27)11-30-33(17)21)9-19(18)31-16-6-7-32(14-16)24(35)37-3/h4-5,8-9,11-12,16,22,36H,6-7,13-14H2,1-3H3,(H,28,31)(H,29,34)/t16-,22-/m1/s1.

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

methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138703476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).