1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C33H27F5N4O — CID 58920941

About 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58920941) has the molecular formula C33H27F5N4O and a molecular weight of 590.60 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• PubChem CID: 58920941
• Molecular Formula: C33H27F5N4O
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.21
• IUPAC Name: 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
• SMILES: Cc1ccc(C)n1-c1ccc(C(Cc2ccccc2)(NC(=O)Nc2cc(F)cc(F)c2)c2cccc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C33H27F5N4O/c1-21-11-12-22(2)42(21)29-13-14-30(39-20-29)32(19-23-7-4-3-5-8-23,24-9-6-10-25(15-24)33(36,37)38)41-31(43)40-28-17-26(34)16-27(35)18-28/h3-18,20H,19H2,1-2H3,(H2,40,41,43)
• InChIKey: WKQNYDNQCTZLGC-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

The IUPAC name of 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58920941) is 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

The canonical SMILES for 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is Cc1ccc(C)n1-c1ccc(C(Cc2ccccc2)(NC(=O)Nc2cc(F)cc(F)c2)c2cccc(C(F)(F)F)c2)nc1.

What is the InChIKey of 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

The InChIKey is WKQNYDNQCTZLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5N4O/c1-21-11-12-22(2)42(21)29-13-14-30(39-20-29)32(19-23-7-4-3-5-8-23,24-9-6-10-25(15-24)33(36,37)38)41-31(43)40-28-17-26(34)16-27(35)18-28/h3-18,20H,19H2,1-2H3,(H2,40,41,43).

What are the key properties of 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?

1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 590.60 g/mol, XLogP of 8.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58920941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).