3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C29H25F5N5O5+ — CID 86575833

IUPAC3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCCCO)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C29H24F5N5O5/c1-2-10-42-16-7-8-17(19(12-16)29(32,33)34)21-13-24(44-38-21)26(28(41)43-11-4-9-40)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31/h3,5-8,12-15,26,40H,2,4,9-11H2,1H3/p+1
InChIKeyLGBQINUHIWGEER-UHFFFAOYSA-O
MW618.54 g/mol
LogP5.17
Rot. Bonds11

About 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 86575833) has the molecular formula C29H25F5N5O5+ and a molecular weight of 618.54 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
PubChem CID86575833
Molecular FormulaC29H25F5N5O5+
Molecular Weight618.54 g/mol
Exact Mass618.18
IUPAC Name3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCCCO)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C29H24F5N5O5/c1-2-10-42-16-7-8-17(19(12-16)29(32,33)34)21-13-24(44-38-21)26(28(41)43-11-4-9-40)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31/h3,5-8,12-15,26,40H,2,4,9-11H2,1H3/p+1
InChIKeyLGBQINUHIWGEER-UHFFFAOYSA-O
XLogP5.17
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The IUPAC name of 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 86575833) is 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCCCO)[n+]3cc4[nH]c(-c5cccc(F)c5F)nc4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The InChIKey is LGBQINUHIWGEER-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24F5N5O5/c1-2-10-42-16-7-8-17(19(12-16)29(32,33)34)21-13-24(44-38-21)26(28(41)43-11-4-9-40)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31/h3,5-8,12-15,26,40H,2,4,9-11H2,1H3/p+1.
What are the key properties of 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 618.54 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 86575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).