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

C18H15FN6O3 — CID 150998161

IUPACethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C18H15FN6O3/c1-2-27-18(26)10-3-9(12(19)4-13(10)20)15-14-16(28-25-17(14)21)11(7-22-15)8-5-23-24-6-8/h3-7H,2,20H2,1H3,(H2,21,25)(H,23,24)
InChIKeyLTNQZWRIIQLCQY-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (PubChem CID 150998161) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
PubChem CID150998161
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Nameethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C18H15FN6O3/c1-2-27-18(26)10-3-9(12(19)4-13(10)20)15-14-16(28-25-17(14)21)11(7-22-15)8-5-23-24-6-8/h3-7H,2,20H2,1H3,(H2,21,25)(H,23,24)
InChIKeyLTNQZWRIIQLCQY-UHFFFAOYSA-N
XLogP2.76
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(1-fluorocyclohexyl)methyl]-3-(1H-indazol-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059934
Ethyl 4-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazolo[3,4-b]pyridin-1-yl]-3-fluorobenzoate
CID 118937168
3,5-dimethyl-4-[7-[2-(trifluoromethyl)pyridin-3-yl]-1H-indazol-5-yl]-1,2-oxazole
CID 121292978
3,5-dimethyl-4-[7-[4-(trifluoromethyl)pyridin-3-yl]-1H-indazol-5-yl]-1,2-oxazole
CID 121293024
3,5-bis(ethenyl)-4-[7-[4-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1,2-oxazole
CID 147233155
[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
4-(4-amino-2-fluoro-5-methoxyphenyl)-7-(5-methyl-1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 150127761

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate (CID 150998161) is ethyl 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 ethyl 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 ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate is CCOC(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
The InChIKey is LTNQZWRIIQLCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-2-27-18(26)10-3-9(12(19)4-13(10)20)15-14-16(28-25-17(14)21)11(7-22-15)8-5-23-24-6-8/h3-7H,2,20H2,1H3,(H2,21,25)(H,23,24).
What are the key properties of ethyl 2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate?
ethyl 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 382.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 150998161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).