[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate

C₂₂H₂₂FN₅O₃ — CID 175988221

About [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate

[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate (PubChem CID 175988221) has the molecular formula C₂₂H₂₂FN₅O₃ and a molecular weight of 423.45 g/mol. Its IUPAC name is [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate.

Molecular Properties

• Compound Name: [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate
• PubChem CID: 175988221
• Molecular Formula: C₂₂H₂₂FN₅O₃
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.17
• IUPAC Name: [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate
• SMILES: Cc1nc2cc(OC=O)c(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)cc2o1
• InChI: InChI=1S/C22H22FN5O3/c1-12-25-16-10-18(30-11-29)14(9-19(16)31-12)15-8-13-5-7-28(21(13)27-26-15)17-4-6-24-22(2,3)20(17)23/h5,7-11,17,20,24H,4,6H2,1-3H3/t17-,20-/m1/s1
• InChIKey: GFUHTWWNCLGASA-YLJYHZDGSA-N
• XLogP: 3.73
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?

The IUPAC name of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate (CID 175988221) is [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate.

What is the SMILES notation for [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?

The canonical SMILES for [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate is Cc1nc2cc(OC=O)c(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)cc2o1.

What is the InChIKey of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?

The InChIKey is GFUHTWWNCLGASA-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-12-25-16-10-18(30-11-29)14(9-19(16)31-12)15-8-13-5-7-28(21(13)27-26-15)17-4-6-24-22(2,3)20(17)23/h5,7-11,17,20,24H,4,6H2,1-3H3/t17-,20-/m1/s1.

What are the key properties of [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate?

[6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate has a molecular weight of 423.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-yl] formate is sourced from PubChem (CID 175988221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175988221 — identifiers, structure, computed properties (public domain)

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