1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C22H15F3N4O3 — CID 70317966

About 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 70317966) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• PubChem CID: 70317966
• Molecular Formula: C22H15F3N4O3
• Molecular Weight: 440.38 g/mol
• Exact Mass: 440.11
• IUPAC Name: 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1cc(O)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H15F3N4O3/c23-22(24,25)13-8-15(10-16(30)9-13)29-21(32)28-14-4-1-3-12(7-14)19(31)18-11-27-20-17(18)5-2-6-26-20/h1-11,30H,(H,26,27)(H2,28,29,32)
• InChIKey: GHXCYQWOTBPSTF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 107.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.38
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The IUPAC name of 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 70317966) is 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The canonical SMILES for 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1)Nc1cc(O)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The InChIKey is GHXCYQWOTBPSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c23-22(24,25)13-8-15(10-16(30)9-13)29-21(32)28-14-4-1-3-12(7-14)19(31)18-11-27-20-17(18)5-2-6-26-20/h1-11,30H,(H,26,27)(H2,28,29,32).

What are the key properties of 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 440.38 g/mol, XLogP of 5.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 70317966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).