sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

C29H25F5N5NaO8S — CID 173040552

IUPACsodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCCCOS(=O)(=O)O)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.[H-].[Na+]
InChIInChI=1S/C29H24F5N5O8S.Na.H/c1-2-9-44-16-7-8-17(19(12-16)29(32,33)34)21-13-24(47-38-21)26(28(40)45-10-4-11-46-48(41,42)43)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31;;/h3,5-8,12-15,26H,2,4,9-11H2,1H3,(H,41,42,43);;/q;+1;-1
InChIKeyGLIFYVWRSHIJSH-UHFFFAOYSA-N
MW721.59 g/mol
LogP2.64
Rot. Bonds13

About sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate

sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (PubChem CID 173040552) has the molecular formula C29H25F5N5NaO8S and a molecular weight of 721.59 g/mol. Its IUPAC name is sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namesodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
PubChem CID173040552
Molecular FormulaC29H25F5N5NaO8S
Molecular Weight721.59 g/mol
Exact Mass721.12
IUPAC Namesodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
SMILESCCCOc1ccc(-c2cc(C(C(=O)OCCCOS(=O)(=O)O)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.[H-].[Na+]
InChIInChI=1S/C29H24F5N5O8S.Na.H/c1-2-9-44-16-7-8-17(19(12-16)29(32,33)34)21-13-24(47-38-21)26(28(40)45-10-4-11-46-48(41,42)43)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31;;/h3,5-8,12-15,26H,2,4,9-11H2,1H3,(H,41,42,43);;/q;+1;-1
InChIKeyGLIFYVWRSHIJSH-UHFFFAOYSA-N
XLogP2.64
TPSA168.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.59
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The IUPAC name of sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate (CID 173040552) is sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The canonical SMILES for sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is CCCOc1ccc(-c2cc(C(C(=O)OCCCOS(=O)(=O)O)n3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)c(C(F)(F)F)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
The InChIKey is GLIFYVWRSHIJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O8S.Na.H/c1-2-9-44-16-7-8-17(19(12-16)29(32,33)34)21-13-24(47-38-21)26(28(40)45-10-4-11-46-48(41,42)43)39-15-23-22(14-35-39)36-27(37-23)18-5-3-6-20(30)25(18)31;;/h3,5-8,12-15,26H,2,4,9-11H2,1H3,(H,41,42,43);;/q;+1;-1.
What are the key properties of sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate?
sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate has a molecular weight of 721.59 g/mol, XLogP of 2.64, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 173040552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).