1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea

C31H33F4N5O3 — CID 123960233

About 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea

1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 123960233) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 123960233
• Molecular Formula: C31H33F4N5O3
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.25
• IUPAC Name: 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea
• SMILES: CC(c1cc(NC(=O)Nc2ccc(Oc3ccnc(CCC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1)N1CCNCC1
• InChI: InChI=1S/C31H33F4N5O3/c1-19(40-12-10-36-11-13-40)21-14-22(31(33,34)35)16-25(15-21)39-30(42)38-24-5-7-29(27(32)18-24)43-26-8-9-37-23(17-26)4-6-28(41)20-2-3-20/h5,7-9,14-20,36H,2-4,6,10-13H2,1H3,(H2,38,39,42)
• InChIKey: ICAFMTDEIDCWPW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea (CID 123960233) is 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea is CC(c1cc(NC(=O)Nc2ccc(Oc3ccnc(CCC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1)N1CCNCC1.

What is the InChIKey of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is ICAFMTDEIDCWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-19(40-12-10-36-11-13-40)21-14-22(31(33,34)35)16-25(15-21)39-30(42)38-24-5-7-29(27(32)18-24)43-26-8-9-37-23(17-26)4-6-28(41)20-2-3-20/h5,7-9,14-20,36H,2-4,6,10-13H2,1H3,(H2,38,39,42).

What are the key properties of 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea?

1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 599.63 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3-cyclopropyl-3-oxopropyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(1-piperazin-1-ylethyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123960233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).