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

C₁₆H₁₃FN₆O₃S — CID 151245411

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

4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine (PubChem CID 151245411) has the molecular formula C₁₆H₁₃FN₆O₃S and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
• PubChem CID: 151245411
• Molecular Formula: C₁₆H₁₃FN₆O₃S
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.08
• IUPAC Name: 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
• SMILES: CS(=O)(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
• InChI: InChI=1S/C16H13FN6O3S/c1-27(24,25)12-2-8(10(17)3-11(12)18)14-13-15(26-23-16(13)19)9(6-20-14)7-4-21-22-5-7/h2-6H,18H2,1H3,(H2,19,23)(H,21,22)
• InChIKey: NREUAAKBKNPNKX-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?

The IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine (CID 151245411) is 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-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-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?

The canonical SMILES for 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine is CS(=O)(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.

What is the InChIKey of 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?

The InChIKey is NREUAAKBKNPNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3S/c1-27(24,25)12-2-8(10(17)3-11(12)18)14-13-15(26-23-16(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-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine?

4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine has a molecular weight of 388.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine is sourced from PubChem (CID 151245411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151245411 — identifiers, structure, computed properties (public domain)

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