4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid

C19H16F4N6O3S — CID 162313128

About 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid

4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 162313128) has the molecular formula C19H16F4N6O3S and a molecular weight of 484.44 g/mol. Its IUPAC name is 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 162313128
• Molecular Formula: C19H16F4N6O3S
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.09
• IUPAC Name: 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: CCSc1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H15FN6OS.C2HF3O2/c1-2-26-13-3-9(11(18)4-12(13)19)15-14-16(25-24-17(14)20)10(7-21-15)8-5-22-23-6-8;3-2(4,5)1(6)7/h3-7H,2,19H2,1H3,(H2,20,24)(H,22,23);(H,6,7)
• InChIKey: DKHUQEFGRMSDIO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 156.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
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-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 162313128) is 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCSc1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is DKHUQEFGRMSDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6OS.C2HF3O2/c1-2-26-13-3-9(11(18)4-12(13)19)15-14-16(25-24-17(14)20)10(7-21-15)8-5-22-23-6-8;3-2(4,5)1(6)7/h3-7H,2,19H2,1H3,(H2,20,24)(H,22,23);(H,6,7).

What are the key properties of 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid?

4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 484.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162313128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).