2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

C18H15FN6O4 — CID 150418962

IUPAC2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESNc1cc(F)c(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)cc1C(=O)OCCO
InChIInChI=1S/C18H15FN6O4/c19-12-4-13(20)10(18(27)28-2-1-26)3-9(12)15-14-16(29-25-17(14)21)11(7-22-15)8-5-23-24-6-8/h3-7,26H,1-2,20H2,(H2,21,25)(H,23,24)
InChIKeyHHJDAJHHWHTQJE-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.73
Rot. Bonds5

About 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate

2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (PubChem CID 150418962) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
PubChem CID150418962
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESNc1cc(F)c(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)cc1C(=O)OCCO
InChIInChI=1S/C18H15FN6O4/c19-12-4-13(20)10(18(27)28-2-1-26)3-9(12)15-14-16(29-25-17(14)21)11(7-22-15)8-5-23-24-6-8/h3-7,26H,1-2,20H2,(H2,21,25)(H,23,24)
InChIKeyHHJDAJHHWHTQJE-UHFFFAOYSA-N
XLogP1.73
TPSA166.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-Amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 147346367
[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 148126067
methyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
CID 148695210
Methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
CID 148822666
[4-[3-Amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 149184960
4-[4-amino-2-fluoro-5-(trifluoromethyl)phenyl]-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 150005954
2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluoro-N-propylbenzamide
CID 150416092
Methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
CID 150817311
2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoic acid
CID 150896043
1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]butan-1-one
CID 150994289
ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
CID 150998161
1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]propan-1-one
CID 151023600

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The IUPAC name of 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (CID 150418962) is 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.
What is the SMILES notation for 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The canonical SMILES for 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is Nc1cc(F)c(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)cc1C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The InChIKey is HHJDAJHHWHTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O4/c19-12-4-13(20)10(18(27)28-2-1-26)3-9(12)15-14-16(29-25-17(14)21)11(7-22-15)8-5-23-24-6-8/h3-7,26H,1-2,20H2,(H2,21,25)(H,23,24).
What are the key properties of 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate has a molecular weight of 398.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is sourced from PubChem (CID 150418962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).