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

C27H31FN6O4 — CID 139316314

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

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate (PubChem CID 139316314) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate
• PubChem CID: 139316314
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate
• SMILES: CC(=O)OC1CCCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
• InChI: InChI=1S/C27H31FN6O4/c1-16(35)38-20-6-4-5-18(10-20)33-22-11-23(24-8-7-19-9-17(12-29)13-32-34(19)24)30-14-21(22)26(36)31-15-25(28)27(2,3)37/h7-9,11,13-14,18,20,25,37H,4-6,10,15H2,1-3H3,(H,30,33)(H,31,36)/t18?,20?,25-/m1/s1
• InChIKey: PXCDYGUSRHNDRO-NOKYJCPASA-N
• XLogP: 3.39
• TPSA: 141.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate (CID 139316314) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate.

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

The canonical SMILES for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate is CC(=O)OC1CCCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.

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

The InChIKey is PXCDYGUSRHNDRO-NOKYJCPASA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-16(35)38-20-6-4-5-18(10-20)33-22-11-23(24-8-7-19-9-17(12-29)13-32-34(19)24)30-14-21(22)26(36)31-15-25(28)27(2,3)37/h7-9,11,13-14,18,20,25,37H,4-6,10,15H2,1-3H3,(H,30,33)(H,31,36)/t18?,20?,25-/m1/s1.

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

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate has a molecular weight of 522.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl] acetate is sourced from PubChem (CID 139316314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).