1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione

C28H18F3N5O3 — CID 165167179

About 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione

1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione (PubChem CID 165167179) has the molecular formula C28H18F3N5O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione
• PubChem CID: 165167179
• Molecular Formula: C28H18F3N5O3
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione
• SMILES: O=C1CN(c2cc(-c3cccnc3)cc(C(F)(F)F)c2)C(=O)N1c1ccc(Oc2ccnc3[nH]ccc23)cc1
• InChI: InChI=1S/C28H18F3N5O3/c29-28(30,31)19-12-18(17-2-1-9-32-15-17)13-21(14-19)35-16-25(37)36(27(35)38)20-3-5-22(6-4-20)39-24-8-11-34-26-23(24)7-10-33-26/h1-15H,16H2,(H,33,34)
• InChIKey: YRBFZVCFZNJNRD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione (CID 165167179) is 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione is O=C1CN(c2cc(-c3cccnc3)cc(C(F)(F)F)c2)C(=O)N1c1ccc(Oc2ccnc3[nH]ccc23)cc1.

What is the InChIKey of 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione?

The InChIKey is YRBFZVCFZNJNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O3/c29-28(30,31)19-12-18(17-2-1-9-32-15-17)13-21(14-19)35-16-25(37)36(27(35)38)20-3-5-22(6-4-20)39-24-8-11-34-26-23(24)7-10-33-26/h1-15H,16H2,(H,33,34).

What are the key properties of 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione?

1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 529.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).