methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate

C27H30FN7O4 — CID 138703458

About methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate

methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate (PubChem CID 138703458) has the molecular formula C27H30FN7O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate
• PubChem CID: 138703458
• Molecular Formula: C27H30FN7O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate
• SMILES: COC(=O)N1CCC12CC(Nc1cc(-c3ccc4cc(C#N)cnn34)ncc1C(=O)NCC(F)C(C)(C)O)C2
• InChI: InChI=1S/C27H30FN7O4/c1-26(2,38)23(28)15-31-24(36)19-14-30-21(22-5-4-18-8-16(12-29)13-32-35(18)22)9-20(19)33-17-10-27(11-17)6-7-34(27)25(37)39-3/h4-5,8-9,13-14,17,23,38H,6-7,10-11,15H2,1-3H3,(H,30,33)(H,31,36)
• InChIKey: AKCOQGMHWXZFMU-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate (CID 138703458) is methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate.

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

The canonical SMILES for methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate is COC(=O)N1CCC12CC(Nc1cc(-c3ccc4cc(C#N)cnn34)ncc1C(=O)NCC(F)C(C)(C)O)C2.

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

The InChIKey is AKCOQGMHWXZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O4/c1-26(2,38)23(28)15-31-24(36)19-14-30-21(22-5-4-18-8-16(12-29)13-32-35(18)22)9-20(19)33-17-10-27(11-17)6-7-34(27)25(37)39-3/h4-5,8-9,13-14,17,23,38H,6-7,10-11,15H2,1-3H3,(H,30,33)(H,31,36).

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

methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-azaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 138703458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).