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

C21H16Cl2F4N4O2 — CID 175875935

About 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-enyl-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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 175875935) has the molecular formula C21H16Cl2F4N4O2 and a molecular weight of 503.28 g/mol. Its IUPAC name is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-enyl-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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 175875935
• Molecular Formula: C21H16Cl2F4N4O2
• Molecular Weight: 503.28 g/mol
• Exact Mass: 502.06
• IUPAC Name: 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: C=CCNC(=O)c1cc2c(cn1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H16Cl2F4N4O2/c1-2-3-28-19(32)16-4-11-9-31(10-12(11)8-29-16)17-7-20(33-30-17,21(25,26)27)13-5-14(22)18(24)15(23)6-13/h2,4-6,8H,1,3,7,9-10H2,(H,28,32)
• InChIKey: GRJHPWPRCCAYIS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.28
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 175875935) is 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is C=CCNC(=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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is GRJHPWPRCCAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N4O2/c1-2-3-28-19(32)16-4-11-9-31(10-12(11)8-29-16)17-7-20(33-30-17,21(25,26)27)13-5-14(22)18(24)15(23)6-13/h2,4-6,8H,1,3,7,9-10H2,(H,28,32).

What are the key properties of 2-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-prop-2-enyl-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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 503.28 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-prop-2-enyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 175875935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).