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

C29H36FN7O4 — CID 140896621

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

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl N-tert-butylcarbamate (PubChem CID 140896621) has the molecular formula C29H36FN7O4 and a molecular weight of 565.65 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]cyclobutyl]methyl N-tert-butylcarbamate.

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]cyclobutyl]methyl N-tert-butylcarbamate
• PubChem CID: 140896621
• Molecular Formula: C29H36FN7O4
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.28
• IUPAC Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
• InChI: InChI=1S/C29H36FN7O4/c1-28(2,3)36-27(39)41-16-17-8-19(9-17)35-22-11-23(24-7-6-20-10-18(12-31)13-34-37(20)24)32-14-21(22)26(38)33-15-25(30)29(4,5)40/h6-7,10-11,13-14,17,19,25,40H,8-9,15-16H2,1-5H3,(H,32,35)(H,33,38)(H,36,39)/t17?,19?,25-/m1/s1
• InChIKey: RCLSVLRUHKENFP-WKBCRJLYSA-N
• XLogP: 3.82
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
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]cyclobutyl]methyl N-tert-butylcarbamate?

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]cyclobutyl]methyl N-tert-butylcarbamate (CID 140896621) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl N-tert-butylcarbamate.

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]cyclobutyl]methyl N-tert-butylcarbamate?

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]cyclobutyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CC(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]cyclobutyl]methyl N-tert-butylcarbamate?

The InChIKey is RCLSVLRUHKENFP-WKBCRJLYSA-N. The full InChI is InChI=1S/C29H36FN7O4/c1-28(2,3)36-27(39)41-16-17-8-19(9-17)35-22-11-23(24-7-6-20-10-18(12-31)13-34-37(20)24)32-14-21(22)26(38)33-15-25(30)29(4,5)40/h6-7,10-11,13-14,17,19,25,40H,8-9,15-16H2,1-5H3,(H,32,35)(H,33,38)(H,36,39)/t17?,19?,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]cyclobutyl]methyl N-tert-butylcarbamate?

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl N-tert-butylcarbamate has a molecular weight of 565.65 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 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]cyclobutyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 140896621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).