1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C22H18F3N7O — CID 166333685

About 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 166333685) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
• PubChem CID: 166333685
• Molecular Formula: C22H18F3N7O
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
• SMILES: N#Cc1ccccc1NC(=O)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
• InChI: InChI=1S/C22H18F3N7O/c23-22(24,25)18-11-19(31-20(30-18)14-5-8-27-9-6-14)32-10-7-16(13-32)28-21(33)29-17-4-2-1-3-15(17)12-26/h1-6,8-9,11,16H,7,10,13H2,(H2,28,29,33)
• InChIKey: YPRSPFODHZOYCC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?

The IUPAC name of 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 166333685) is 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is N#Cc1ccccc1NC(=O)NC1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1.

What is the InChIKey of 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?

The InChIKey is YPRSPFODHZOYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c23-22(24,25)18-11-19(31-20(30-18)14-5-8-27-9-6-14)32-10-7-16(13-32)28-21(33)29-17-4-2-1-3-15(17)12-26/h1-6,8-9,11,16H,7,10,13H2,(H2,28,29,33).

What are the key properties of 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea?

1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 453.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 166333685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).