[(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid

C27H29F2N9O3 — CID 175109430

About [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid

[(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid (PubChem CID 175109430) has the molecular formula C27H29F2N9O3 and a molecular weight of 565.59 g/mol. Its IUPAC name is [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid
• PubChem CID: 175109430
• Molecular Formula: C27H29F2N9O3
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.24
• IUPAC Name: [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid
• SMILES: C[C@@H](NC(=O)O)C1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnn(CC(F)C(C)(C)O)c2F)C1
• InChI: InChI=1S/C27H29F2N9O3/c1-14(33-26(39)40)16-7-17(8-16)34-20-9-21(22-5-4-18-6-15(10-30)11-32-38(18)22)31-12-19(20)24-25(29)37(36-35-24)13-23(28)27(2,3)41/h4-6,9,11-12,14,16-17,23,33,41H,7-8,13H2,1-3H3,(H,31,34)(H,39,40)/t14-,16?,17?,23?/m1/s1
• InChIKey: RWZFIFCGEUSMDP-GYUHGKKHSA-N
• XLogP: 3.62
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid?

The IUPAC name of [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid (CID 175109430) is [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid.

What is the SMILES notation for [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid?

The canonical SMILES for [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid is C[C@@H](NC(=O)O)C1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnn(CC(F)C(C)(C)O)c2F)C1.

What is the InChIKey of [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid?

The InChIKey is RWZFIFCGEUSMDP-GYUHGKKHSA-N. The full InChI is InChI=1S/C27H29F2N9O3/c1-14(33-26(39)40)16-7-17(8-16)34-20-9-21(22-5-4-18-6-15(10-30)11-32-38(18)22)31-12-19(20)24-25(29)37(36-35-24)13-23(28)27(2,3)41/h4-6,9,11-12,14,16-17,23,33,41H,7-8,13H2,1-3H3,(H,31,34)(H,39,40)/t14-,16?,17?,23?/m1/s1.

What are the key properties of [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid?

[(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid has a molecular weight of 565.59 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[5-fluoro-1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]ethyl]carbamic acid is sourced from PubChem (CID 175109430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).