1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea

C22H20FN7O — CID 119038965

About 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea

1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea (PubChem CID 119038965) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea
• PubChem CID: 119038965
• Molecular Formula: C22H20FN7O
• Molecular Weight: 417.45 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea
• SMILES: O=C(Nc1ccc(F)cc1)NC1CCN(c2cc(-c3ccccc3)nc3ncnn23)C1
• InChI: InChI=1S/C22H20FN7O/c23-16-6-8-17(9-7-16)26-22(31)27-18-10-11-29(13-18)20-12-19(15-4-2-1-3-5-15)28-21-24-14-25-30(20)21/h1-9,12,14,18H,10-11,13H2,(H2,26,27,31)
• InChIKey: QKYOZZSPFYJWDO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea (CID 119038965) is 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea is O=C(Nc1ccc(F)cc1)NC1CCN(c2cc(-c3ccccc3)nc3ncnn23)C1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea?

The InChIKey is QKYOZZSPFYJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c23-16-6-8-17(9-7-16)26-22(31)27-18-10-11-29(13-18)20-12-19(15-4-2-1-3-5-15)28-21-24-14-25-30(20)21/h1-9,12,14,18H,10-11,13H2,(H2,26,27,31).

What are the key properties of 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea?

1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea has a molecular weight of 417.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 119038965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).