tert-butyl 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

C30H38FN7O4 — CID 139316145

About tert-butyl 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

tert-butyl 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 139316145) has the molecular formula C30H38FN7O4 and a molecular weight of 579.68 g/mol. Its IUPAC name is tert-butyl 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: tert-butyl 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: 139316145
• Molecular Formula: C30H38FN7O4
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.30
• IUPAC Name: tert-butyl 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)(C)OC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
• InChI: InChI=1S/C30H38FN7O4/c1-29(2,3)42-28(40)37-20-8-6-19(7-9-20)36-23-13-24(25-11-10-21-12-18(14-32)15-35-38(21)25)33-16-22(23)27(39)34-17-26(31)30(4,5)41/h10-13,15-16,19-20,26,41H,6-9,17H2,1-5H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,26-/m1/s1
• InChIKey: XEBUKSBPEPQOTR-XYVRPBRGSA-N
• XLogP: 4.35
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl 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 139316145) is tert-butyl 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 tert-butyl 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 tert-butyl 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)(C)OC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.

What is the InChIKey of tert-butyl 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 XEBUKSBPEPQOTR-XYVRPBRGSA-N. The full InChI is InChI=1S/C30H38FN7O4/c1-29(2,3)42-28(40)37-20-8-6-19(7-9-20)36-23-13-24(25-11-10-21-12-18(14-32)15-35-38(21)25)33-16-22(23)27(39)34-17-26(31)30(4,5)41/h10-13,15-16,19-20,26,41H,6-9,17H2,1-5H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,26-/m1/s1.

What are the key properties of tert-butyl 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?

tert-butyl 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 579.68 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 139316145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).