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

C27H29F4N7O4 — CID 139316441

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

2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 139316441) has the molecular formula C27H29F4N7O4 and a molecular weight of 591.57 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 139316441
• Molecular Formula: C27H29F4N7O4
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)OCC(F)(F)F)C1
• InChI: InChI=1S/C27H29F4N7O4/c1-26(2,41)23(28)13-34-24(39)19-12-33-21(22-4-3-18-7-16(9-32)11-36-38(18)22)8-20(19)37-17-5-15(6-17)10-35-25(40)42-14-27(29,30)31/h3-4,7-8,11-12,15,17,23,41H,5-6,10,13-14H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t15?,17?,23-/m1/s1
• InChIKey: WYPLUJCZGPCDEB-PYDGXCHUSA-N
• XLogP: 3.59
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 139316441) is 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

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

The canonical SMILES for 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)OCC(F)(F)F)C1.

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

The InChIKey is WYPLUJCZGPCDEB-PYDGXCHUSA-N. The full InChI is InChI=1S/C27H29F4N7O4/c1-26(2,41)23(28)13-34-24(39)19-12-33-21(22-4-3-18-7-16(9-32)11-36-38(18)22)8-20(19)37-17-5-15(6-17)10-35-25(40)42-14-27(29,30)31/h3-4,7-8,11-12,15,17,23,41H,5-6,10,13-14H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/t15?,17?,23-/m1/s1.

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

2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 591.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 139316441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).