4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine

C16H13FN6O2S — CID 150581001

IUPAC4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCS(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C16H13FN6O2S/c1-26(24)12-2-8(10(17)3-11(12)18)14-13-15(25-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22)
InChIKeyINVFBBPUZZBJJD-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.32
Rot. Bonds3

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

4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine (PubChem CID 150581001) has the molecular formula C16H13FN6O2S and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine.

Molecular Properties

Compound Name4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
PubChem CID150581001
Molecular FormulaC16H13FN6O2S
Molecular Weight372.39 g/mol
Exact Mass372.08
IUPAC Name4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCS(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C16H13FN6O2S/c1-26(24)12-2-8(10(17)3-11(12)18)14-13-15(25-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22)
InChIKeyINVFBBPUZZBJJD-UHFFFAOYSA-N
XLogP2.32
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine (CID 150581001) is 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine.
What is the SMILES notation for 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The canonical SMILES for 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine is CS(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The InChIKey is INVFBBPUZZBJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O2S/c1-26(24)12-2-8(10(17)3-11(12)18)14-13-15(25-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22).
What are the key properties of 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?
4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine has a molecular weight of 372.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine is sourced from PubChem (CID 150581001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).