[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-(2,2-difluoroethyl)carbamate

C27H30F3N7O4 — CID 139316158

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-(2,2-difluoroethyl)carbamate

[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-(2,2-difluoroethyl)carbamate (PubChem CID 139316158) has the molecular formula C27H30F3N7O4 and a molecular weight of 573.58 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]cyclobutyl]methyl N-(2,2-difluoroethyl)carbamate.

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-(2,2-difluoroethyl)carbamate
• PubChem CID: 139316158
• Molecular Formula: C27H30F3N7O4
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.23
• 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-(2,2-difluoroethyl)carbamate
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(COC(=O)NCC(F)F)C1
• InChI: InChI=1S/C27H30F3N7O4/c1-27(2,40)23(28)12-33-25(38)19-11-32-21(22-4-3-18-7-16(9-31)10-35-37(18)22)8-20(19)36-17-5-15(6-17)14-41-26(39)34-13-24(29)30/h3-4,7-8,10-11,15,17,23-24,40H,5-6,12-14H2,1-2H3,(H,32,36)(H,33,38)(H,34,39)/t15?,17?,23-/m1/s1
• InChIKey: HIIHZMNTANKCQX-PYDGXCHUSA-N
• XLogP: 3.29
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	3.29
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-(2,2-difluoroethyl)carbamate?

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-(2,2-difluoroethyl)carbamate (CID 139316158) 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-(2,2-difluoroethyl)carbamate.

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-(2,2-difluoroethyl)carbamate?

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-(2,2-difluoroethyl)carbamate is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(COC(=O)NCC(F)F)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-(2,2-difluoroethyl)carbamate?

The InChIKey is HIIHZMNTANKCQX-PYDGXCHUSA-N. The full InChI is InChI=1S/C27H30F3N7O4/c1-27(2,40)23(28)12-33-25(38)19-11-32-21(22-4-3-18-7-16(9-31)10-35-37(18)22)8-20(19)36-17-5-15(6-17)14-41-26(39)34-13-24(29)30/h3-4,7-8,10-11,15,17,23-24,40H,5-6,12-14H2,1-2H3,(H,32,36)(H,33,38)(H,34,39)/t15?,17?,23-/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-(2,2-difluoroethyl)carbamate?

[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-(2,2-difluoroethyl)carbamate has a molecular weight of 573.58 g/mol, XLogP of 3.29, 11 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-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 139316158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).