3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

C27H31FN6O3 — CID 46001725

About 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 46001725) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• PubChem CID: 46001725
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)Cc1ccc(F)cc1
• InChI: InChI=1S/C27H31FN6O3/c1-3-29-27(36)34(18-20-7-9-22(28)10-8-20)19-26(35)33-15-13-32(14-16-33)25-12-11-24(30-31-25)21-5-4-6-23(17-21)37-2/h4-12,17H,3,13-16,18-19H2,1-2H3,(H,29,36)
• InChIKey: GRODIPKQRDFPAW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (CID 46001725) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is CCNC(=O)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)Cc1ccc(F)cc1.

What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

The InChIKey is GRODIPKQRDFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-29-27(36)34(18-20-7-9-22(28)10-8-20)19-26(35)33-15-13-32(14-16-33)25-12-11-24(30-31-25)21-5-4-6-23(17-21)37-2/h4-12,17H,3,13-16,18-19H2,1-2H3,(H,29,36).

What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?

3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 506.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46001725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).