tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

C27H28FN5O4S — CID 176700595

About tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700595) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176700595
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1cc(C#Cc2nnc(-c3ccc(F)cc3OCCOCCNC(=O)OC(C)(C)C)c3sccc23)cn1
• InChI: InChI=1S/C27H28FN5O4S/c1-27(2,3)37-26(34)29-10-11-35-12-13-36-23-15-19(28)6-7-21(23)24-25-20(9-14-38-25)22(31-32-24)8-5-18-16-30-33(4)17-18/h6-7,9,14-17H,10-13H2,1-4H3,(H,29,34)
• InChIKey: IVNPHGKDEYZVKZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (CID 176700595) is tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is Cn1cc(C#Cc2nnc(-c3ccc(F)cc3OCCOCCNC(=O)OC(C)(C)C)c3sccc23)cn1.

What is the InChIKey of tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is IVNPHGKDEYZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-27(2,3)37-26(34)29-10-11-35-12-13-36-23-15-19(28)6-7-21(23)24-25-20(9-14-38-25)22(31-32-24)8-5-18-16-30-33(4)17-18/h6-7,9,14-17H,10-13H2,1-4H3,(H,29,34).

What are the key properties of tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).