[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C24H24F2N4O6P+ — CID 155736670

IUPAC[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESCOc1c(F)cc(F)cc1NCc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cc1
InChIInChI=1S/C24H23F2N4O6P/c1-34-23-20(26)10-17(25)11-21(23)28-13-16-6-4-15(5-7-16)9-18-12-22(36-29-18)19-3-2-8-30(24(19)27)14-35-37(31,32)33/h2-8,10-12,27-28H,9,13-14H2,1H3,(H2,31,32,33)/p+1
InChIKeyWRANWTKGGNMYNX-UHFFFAOYSA-O
MW533.45 g/mol
LogP3.77
Rot. Bonds10

About [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 155736670) has the molecular formula C24H24F2N4O6P+ and a molecular weight of 533.45 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID155736670
Molecular FormulaC24H24F2N4O6P+
Molecular Weight533.45 g/mol
Exact Mass533.14
IUPAC Name[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESCOc1c(F)cc(F)cc1NCc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cc1
InChIInChI=1S/C24H23F2N4O6P/c1-34-23-20(26)10-17(25)11-21(23)28-13-16-6-4-15(5-7-16)9-18-12-22(36-29-18)19-3-2-8-30(24(19)27)14-35-37(31,32)33/h2-8,10-12,27-28H,9,13-14H2,1H3,(H2,31,32,33)/p+1
InChIKeyWRANWTKGGNMYNX-UHFFFAOYSA-O
XLogP3.77
TPSA143.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 155736670) is [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is COc1c(F)cc(F)cc1NCc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cc1.
What is the InChIKey of [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is WRANWTKGGNMYNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23F2N4O6P/c1-34-23-20(26)10-17(25)11-21(23)28-13-16-6-4-15(5-7-16)9-18-12-22(36-29-18)19-3-2-8-30(24(19)27)14-35-37(31,32)33/h2-8,10-12,27-28H,9,13-14H2,1H3,(H2,31,32,33)/p+1.
What are the key properties of [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 533.45 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155736670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).