1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate

C19H18FN6O6P — CID 156761897

IUPAC1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(C(C)OP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C19H18FN6O6P/c1-8(27)11-3-12(14(20)4-15(11)21)17-16-18(31-25-19(16)22)13(6-23-17)10-5-24-26(7-10)9(2)32-33(28,29)30/h3-7,9H,21H2,1-2H3,(H2,22,25)(H2,28,29,30)
InChIKeyQNJGEMGEXGPJAX-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.89
Rot. Bonds6

About 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate

1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate (PubChem CID 156761897) has the molecular formula C19H18FN6O6P and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
PubChem CID156761897
Molecular FormulaC19H18FN6O6P
Molecular Weight476.36 g/mol
Exact Mass476.10
IUPAC Name1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(C(C)OP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C19H18FN6O6P/c1-8(27)11-3-12(14(20)4-15(11)21)17-16-18(31-25-19(16)22)13(6-23-17)10-5-24-26(7-10)9(2)32-33(28,29)30/h3-7,9H,21H2,1-2H3,(H2,22,25)(H2,28,29,30)
InChIKeyQNJGEMGEXGPJAX-UHFFFAOYSA-N
XLogP2.89
TPSA192.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate (CID 156761897) is 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate is CC(=O)c1cc(-c2ncc(-c3cnn(C(C)OP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate?
The InChIKey is QNJGEMGEXGPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN6O6P/c1-8(27)11-3-12(14(20)4-15(11)21)17-16-18(31-25-19(16)22)13(6-23-17)10-5-24-26(7-10)9(2)32-33(28,29)30/h3-7,9H,21H2,1-2H3,(H2,22,25)(H2,28,29,30).
What are the key properties of 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate?
1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate has a molecular weight of 476.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 156761897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).