2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C21H16Cl2F4N4O2S — CID 175875946

About 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 175875946) has the molecular formula C21H16Cl2F4N4O2S and a molecular weight of 535.35 g/mol. Its IUPAC name is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 175875946
• Molecular Formula: C21H16Cl2F4N4O2S
• Molecular Weight: 535.35 g/mol
• Exact Mass: 534.03
• IUPAC Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: O=C(NC1CSC1)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H16Cl2F4N4O2S/c22-14-2-12(3-15(23)18(14)24)20(21(25,26)27)4-17(30-33-20)31-6-10-1-16(28-5-11(10)7-31)19(32)29-13-8-34-9-13/h1-3,5,13H,4,6-9H2,(H,29,32)
• InChIKey: MIRBKBZZJDMQOI-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.35
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 175875946) is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is O=C(NC1CSC1)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.

What is the InChIKey of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is MIRBKBZZJDMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N4O2S/c22-14-2-12(3-15(23)18(14)24)20(21(25,26)27)4-17(30-33-20)31-6-10-1-16(28-5-11(10)7-31)19(32)29-13-8-34-9-13/h1-3,5,13H,4,6-9H2,(H,29,32).

What are the key properties of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 535.35 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(thietan-3-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 175875946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).