[6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate

C24H28FN5O2S2 — CID 175988226

About [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate

[6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate (PubChem CID 175988226) has the molecular formula C24H28FN5O2S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate.

Molecular Properties

• Compound Name: [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate
• PubChem CID: 175988226
• Molecular Formula: C24H28FN5O2S2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.17
• IUPAC Name: [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate
• SMILES: CSc1nc2cc(OC=O)c(-c3cc4c(nn3)N([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc2s1
• InChI: InChI=1S/C24H28FN5O2S2/c1-23(2)11-17(20(25)24(3,4)29-23)30-7-6-13-8-15(27-28-21(13)30)14-9-19-16(10-18(14)32-12-31)26-22(33-5)34-19/h8-10,12,17,20,29H,6-7,11H2,1-5H3/t17-,20-/m0/s1
• InChIKey: AUCKGXRPXVRJAR-PXNSSMCTSA-N
• XLogP: 4.63
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate?

The IUPAC name of [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate (CID 175988226) is [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate.

What is the SMILES notation for [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate?

The canonical SMILES for [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate is CSc1nc2cc(OC=O)c(-c3cc4c(nn3)N([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc2s1.

What is the InChIKey of [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate?

The InChIKey is AUCKGXRPXVRJAR-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H28FN5O2S2/c1-23(2)11-17(20(25)24(3,4)29-23)30-7-6-13-8-15(27-28-21(13)30)14-9-19-16(10-18(14)32-12-31)26-22(33-5)34-19/h8-10,12,17,20,29H,6-7,11H2,1-5H3/t17-,20-/m0/s1.

What are the key properties of [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate?

[6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate has a molecular weight of 501.65 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate is sourced from PubChem (CID 175988226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).