methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate

C29H33FN6O4 — CID 148644350

About methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate

methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate (PubChem CID 148644350) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate
• PubChem CID: 148644350
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate
• SMILES: COC(=O)CC1CC2(C1)CC(Nc1cc(-c3ccc4cc(C#N)cnn34)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C2
• InChI: InChI=1S/C29H33FN6O4/c1-28(2,39)25(30)16-33-27(38)21-15-32-23(24-5-4-20-6-18(13-31)14-34-36(20)24)8-22(21)35-19-11-29(12-19)9-17(10-29)7-26(37)40-3/h4-6,8,14-15,17,19,25,39H,7,9-12,16H2,1-3H3,(H,32,35)(H,33,38)/t17?,19?,25-,29?/m1/s1
• InChIKey: NKQXEEXNQUHKRB-OBXMZEHQSA-N
• XLogP: 3.64
• TPSA: 141.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate?

The IUPAC name of methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate (CID 148644350) is methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate.

What is the SMILES notation for methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate?

The canonical SMILES for methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate is COC(=O)CC1CC2(C1)CC(Nc1cc(-c3ccc4cc(C#N)cnn34)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C2.

What is the InChIKey of methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate?

The InChIKey is NKQXEEXNQUHKRB-OBXMZEHQSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-28(2,39)25(30)16-33-27(38)21-15-32-23(24-5-4-20-6-18(13-31)14-34-36(20)24)8-22(21)35-19-11-29(12-19)9-17(10-29)7-26(37)40-3/h4-6,8,14-15,17,19,25,39H,7,9-12,16H2,1-3H3,(H,32,35)(H,33,38)/t17?,19?,25-,29?/m1/s1.

What are the key properties of methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate?

methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate has a molecular weight of 548.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate is sourced from PubChem (CID 148644350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).