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

C23H22Cl2F4N4O3 — CID 175875665

About 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methoxybutan-2-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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 175875665) has the molecular formula C23H22Cl2F4N4O3 and a molecular weight of 549.35 g/mol. Its IUPAC name is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methoxybutan-2-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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 175875665
• Molecular Formula: C23H22Cl2F4N4O3
• Molecular Weight: 549.35 g/mol
• Exact Mass: 548.10
• IUPAC Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CCC(COC)NC(=O)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C23H22Cl2F4N4O3/c1-3-15(11-35-2)31-21(34)18-4-12-9-33(10-13(12)8-30-18)19-7-22(36-32-19,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h4-6,8,15H,3,7,9-11H2,1-2H3,(H,31,34)
• InChIKey: UJCKKQMFBAEFLO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 76.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.35
LogP ≤ 5	5.19
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-(1-methoxybutan-2-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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 175875665) is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methoxybutan-2-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-(1-methoxybutan-2-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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCC(COC)NC(=O)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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is UJCKKQMFBAEFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F4N4O3/c1-3-15(11-35-2)31-21(34)18-4-12-9-33(10-13(12)8-30-18)19-7-22(36-32-19,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h4-6,8,15H,3,7,9-11H2,1-2H3,(H,31,34).

What are the key properties of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methoxybutan-2-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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 549.35 g/mol, XLogP of 5.19, 6 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-(1-methoxybutan-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 175875665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).