4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C22H13ClFN7O4 — CID 87988590

IUPAC4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H13ClFN7O4/c23-15-9-13(5-7-16(15)24)26-18-19(28-21-20(27-18)30-35-31-21)29-25-10-14-6-8-17(34-14)11-1-3-12(4-2-11)22(32)33/h1-10H,(H,32,33)(H,26,27,30)(H,28,29,31)/b25-10+
InChIKeyDSYODOCVSQNEAB-KIBLKLHPSA-N
MW493.84 g/mol
LogP4.95
Rot. Bonds7

About 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 87988590) has the molecular formula C22H13ClFN7O4 and a molecular weight of 493.84 g/mol. Its IUPAC name is 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID87988590
Molecular FormulaC22H13ClFN7O4
Molecular Weight493.84 g/mol
Exact Mass493.07
IUPAC Name4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H13ClFN7O4/c23-15-9-13(5-7-16(15)24)26-18-19(28-21-20(27-18)30-35-31-21)29-25-10-14-6-8-17(34-14)11-1-3-12(4-2-11)22(32)33/h1-10H,(H,32,33)(H,26,27,30)(H,28,29,31)/b25-10+
InChIKeyDSYODOCVSQNEAB-KIBLKLHPSA-N
XLogP4.95
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.84
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 87988590) is 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)c(Cl)c3)o2)cc1.
What is the InChIKey of 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is DSYODOCVSQNEAB-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H13ClFN7O4/c23-15-9-13(5-7-16(15)24)26-18-19(28-21-20(27-18)30-35-31-21)29-25-10-14-6-8-17(34-14)11-1-3-12(4-2-11)22(32)33/h1-10H,(H,32,33)(H,26,27,30)(H,28,29,31)/b25-10+.
What are the key properties of 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 493.84 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[[6-(3-chloro-4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 87988590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).