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

C30H36FN7O4 — CID 139316416

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

cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 139316416) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
• PubChem CID: 139316416
• Molecular Formula: C30H36FN7O4
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.28
• IUPAC Name: cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC2CCC2)CC1
• InChI: InChI=1S/C30H36FN7O4/c1-30(2,41)27(31)17-34-28(39)23-16-33-25(26-11-10-21-12-18(14-32)15-35-38(21)26)13-24(23)36-19-6-8-20(9-7-19)37-29(40)42-22-4-3-5-22/h10-13,15-16,19-20,22,27,41H,3-9,17H2,1-2H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,27-/m1/s1
• InChIKey: ISRSYLMJSAWEJU-HRYTWTRCSA-N
• XLogP: 4.11
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate (CID 139316416) is cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC2CCC2)CC1.

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

The InChIKey is ISRSYLMJSAWEJU-HRYTWTRCSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-30(2,41)27(31)17-34-28(39)23-16-33-25(26-11-10-21-12-18(14-32)15-35-38(21)26)13-24(23)36-19-6-8-20(9-7-19)37-29(40)42-22-4-3-5-22/h10-13,15-16,19-20,22,27,41H,3-9,17H2,1-2H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,27-/m1/s1.

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

cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 577.66 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 139316416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).