2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid

C29H34FN3O6S — CID 176700279

About 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid

2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid (PubChem CID 176700279) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid
• PubChem CID: 176700279
• Molecular Formula: C29H34FN3O6S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(C2=CCC(CC(=O)O)CC2)c2ccsc12
• InChI: InChI=1S/C29H34FN3O6S/c1-29(2,3)39-28(36)31-11-12-37-13-14-38-23-17-20(30)8-9-21(23)26-27-22(10-15-40-27)25(32-33-26)19-6-4-18(5-7-19)16-24(34)35/h6,8-10,15,17-18H,4-5,7,11-14,16H2,1-3H3,(H,31,36)(H,34,35)
• InChIKey: NNVRSXXQTGDVKL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid?

The IUPAC name of 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid (CID 176700279) is 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid?

The canonical SMILES for 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid is CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(C2=CCC(CC(=O)O)CC2)c2ccsc12.

What is the InChIKey of 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid?

The InChIKey is NNVRSXXQTGDVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6S/c1-29(2,3)39-28(36)31-11-12-37-13-14-38-23-17-20(30)8-9-21(23)26-27-22(10-15-40-27)25(32-33-26)19-6-4-18(5-7-19)16-24(34)35/h6,8-10,15,17-18H,4-5,7,11-14,16H2,1-3H3,(H,31,36)(H,34,35).

What are the key properties of 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid?

2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid has a molecular weight of 571.67 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 176700279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).