BAPQRTGVNYIZOT-UHFFFAOYSA-N

C₃₀H₂₇F₅N₆O₅ — CID 58164001

About BAPQRTGVNYIZOT-UHFFFAOYSA-N

BAPQRTGVNYIZOT-UHFFFAOYSA-N (PubChem CID 58164001) has the molecular formula C₃₀H₂₇F₅N₆O₅ and a molecular weight of 646.57 g/mol. Its IUPAC name is 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-N-[2-(methoxymethoxy)ethyl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: BAPQRTGVNYIZOT-UHFFFAOYSA-N
• PubChem CID: 58164001
• Molecular Formula: C₃₀H₂₇F₅N₆O₅
• Molecular Weight: 646.57 g/mol
• Exact Mass: 646.20
• IUPAC Name: 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-N-[2-(methoxymethoxy)ethyl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide
• SMILES: CCCOc1ccc(-c2cc(C(C(=O)NCCOCOC)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H27F5N6O5/c1-3-10-45-17-7-8-18(20(12-17)30(33,34)35)22-13-25(46-40-22)27(29(42)36-9-11-44-16-43-2)41-15-24-23(14-37-41)38-28(39-24)19-5-4-6-21(31)26(19)32/h4-8,12-15,27H,3,9-11,16H2,1-2H3,(H,36,42)
• InChIKey: BAPQRTGVNYIZOT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 126.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of BAPQRTGVNYIZOT-UHFFFAOYSA-N?

The IUPAC name of BAPQRTGVNYIZOT-UHFFFAOYSA-N (CID 58164001) is 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-N-[2-(methoxymethoxy)ethyl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide.

What is the SMILES notation for BAPQRTGVNYIZOT-UHFFFAOYSA-N?

The canonical SMILES for BAPQRTGVNYIZOT-UHFFFAOYSA-N is CCCOc1ccc(-c2cc(C(C(=O)NCCOCOC)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.

What is the InChIKey of BAPQRTGVNYIZOT-UHFFFAOYSA-N?

The InChIKey is BAPQRTGVNYIZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N6O5/c1-3-10-45-17-7-8-18(20(12-17)30(33,34)35)22-13-25(46-40-22)27(29(42)36-9-11-44-16-43-2)41-15-24-23(14-37-41)38-28(39-24)19-5-4-6-21(31)26(19)32/h4-8,12-15,27H,3,9-11,16H2,1-2H3,(H,36,42).

What are the key properties of BAPQRTGVNYIZOT-UHFFFAOYSA-N?

BAPQRTGVNYIZOT-UHFFFAOYSA-N has a molecular weight of 646.57 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for BAPQRTGVNYIZOT-UHFFFAOYSA-N is sourced from PubChem (CID 58164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58164001 — identifiers, structure, computed properties (public domain)

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