3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C26H20F4N4O3 — CID 165167362

About 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 165167362) has the molecular formula C26H20F4N4O3 and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 165167362
• Molecular Formula: C26H20F4N4O3
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.15
• IUPAC Name: 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CC(C)c1cc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccnc2[nH]cc(F)c12
• InChI: InChI=1S/C26H20F4N4O3/c1-14(2)18-11-17(6-7-20(18)37-21-8-9-31-24-23(21)19(27)12-32-24)34-22(35)13-33(25(34)36)16-5-3-4-15(10-16)26(28,29)30/h3-12,14H,13H2,1-2H3,(H,31,32)
• InChIKey: SHLMJDOSZYNFCX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 165167362) is 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC(C)c1cc(N2C(=O)CN(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccnc2[nH]cc(F)c12.

What is the InChIKey of 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is SHLMJDOSZYNFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O3/c1-14(2)18-11-17(6-7-20(18)37-21-8-9-31-24-23(21)19(27)12-32-24)34-22(35)13-33(25(34)36)16-5-3-4-15(10-16)26(28,29)30/h3-12,14H,13H2,1-2H3,(H,31,32).

What are the key properties of 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 512.46 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).