[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate

C28H34FN7O4 — CID 138703730

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

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate (PubChem CID 138703730) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate
• PubChem CID: 138703730
• Molecular Formula: C28H34FN7O4
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.27
• IUPAC Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
• InChI: InChI=1S/C28H34FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-10-7-19-11-17(13-30)14-33-36(19)24)12-22(21)34-18-5-8-20(9-6-18)40-27(38)35(3)4/h7,10-12,14-15,18,20,25,39H,5-6,8-9,16H2,1-4H3,(H,31,34)(H,32,37)/t18?,20?,25-/m1/s1
• InChIKey: GEIYCOJWSVASGW-NOKYJCPASA-N
• XLogP: 3.53
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate (CID 138703730) is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate.

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

The canonical SMILES for [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate is CN(C)C(=O)OC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.

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

The InChIKey is GEIYCOJWSVASGW-NOKYJCPASA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-10-7-19-11-17(13-30)14-33-36(19)24)12-22(21)34-18-5-8-20(9-6-18)40-27(38)35(3)4/h7,10-12,14-15,18,20,25,39H,5-6,8-9,16H2,1-4H3,(H,31,34)(H,32,37)/t18?,20?,25-/m1/s1.

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

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate has a molecular weight of 551.62 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] N,N-dimethylcarbamate is sourced from PubChem (CID 138703730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).