2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate

C61H52F10N10O11 — CID 87252986

About 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate

2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate (PubChem CID 87252986) has the molecular formula C61H52F10N10O11 and a molecular weight of 1291.13 g/mol. Its IUPAC name is 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate
• PubChem CID: 87252986
• Molecular Formula: C61H52F10N10O11
• Molecular Weight: 1291.13 g/mol
• Exact Mass: 1290.37
• IUPAC Name: 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)OCCOCCOC(=O)C(CCOCCOC)(c3cc(-c4ccc(OCCC)cc4C(F)(F)F)no3)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C61H52F10N10O11/c1-4-17-87-34-12-14-36(40(26-34)60(66,67)68)44-28-50(91-78-44)54(80-32-48-46(30-72-80)74-55(76-48)38-8-6-10-42(62)52(38)64)57(82)89-24-22-86-23-25-90-58(83)59(16-19-85-21-20-84-3,81-33-49-47(31-73-81)75-56(77-49)39-9-7-11-43(63)53(39)65)51-29-45(79-92-51)37-15-13-35(88-18-5-2)27-41(37)61(69,70)71/h6-15,26-33,54H,4-5,16-25H2,1-3H3
• InChIKey: XPMFAUKOZMHGRL-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 238.01 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.13
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate?

The IUPAC name of 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate (CID 87252986) is 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate.

What is the SMILES notation for 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate?

The canonical SMILES for 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate is CCCOc1ccc(-c2cc(C(C(=O)OCCOCCOC(=O)C(CCOCCOC)(c3cc(-c4ccc(OCCC)cc4C(F)(F)F)no3)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate?

The InChIKey is XPMFAUKOZMHGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52F10N10O11/c1-4-17-87-34-12-14-36(40(26-34)60(66,67)68)44-28-50(91-78-44)54(80-32-48-46(30-72-80)74-55(76-48)38-8-6-10-42(62)52(38)64)57(82)89-24-22-86-23-25-90-58(83)59(16-19-85-21-20-84-3,81-33-49-47(31-73-81)75-56(77-49)39-9-7-11-43(63)53(39)65)51-29-45(79-92-51)37-15-13-35(88-18-5-2)27-41(37)61(69,70)71/h6-15,26-33,54H,4-5,16-25H2,1-3H3.

What are the key properties of 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate?

2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate has a molecular weight of 1291.13 g/mol, XLogP of 11.87, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]oxyethoxy]ethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-4-(2-methoxyethoxy)-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 87252986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).