1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C25H29F2N5O2 — CID 66927855

About 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 66927855) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
• PubChem CID: 66927855
• Molecular Formula: C25H29F2N5O2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.23
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
• SMILES: CC1CCCN(CCOc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2-c2ccnn2C)C1
• InChI: InChI=1S/C25H29F2N5O2/c1-17-4-3-11-32(16-17)12-13-34-24-8-6-19(15-20(24)23-9-10-28-31(23)2)29-25(33)30-22-7-5-18(26)14-21(22)27/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H2,29,30,33)
• InChIKey: DCQICBYMTMVPFZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 66927855) is 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CC1CCCN(CCOc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2-c2ccnn2C)C1.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The InChIKey is DCQICBYMTMVPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-17-4-3-11-32(16-17)12-13-34-24-8-6-19(15-20(24)23-9-10-28-31(23)2)29-25(33)30-22-7-5-18(26)14-21(22)27/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H2,29,30,33).

What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 469.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 66927855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).