5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one

C33H33F2N5O2 — CID 135122956

About 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one

5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135122956) has the molecular formula C33H33F2N5O2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one
• PubChem CID: 135122956
• Molecular Formula: C33H33F2N5O2
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccc(F)cc4F)cc(N4CCN(C)CC4)c32)cc1
• InChI: InChI=1S/C33H33F2N5O2/c1-37-14-16-38(17-15-37)30-19-23(28-10-13-36-40(28)29-9-6-24(34)20-27(29)35)18-26-31(30)39(32(41)33(26)11-3-12-33)21-22-4-7-25(42-2)8-5-22/h4-10,13,18-20H,3,11-12,14-17,21H2,1-2H3
• InChIKey: BJVHVOAGNYVTFO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one?

The IUPAC name of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one (CID 135122956) is 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one.

What is the SMILES notation for 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one?

The canonical SMILES for 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccc(F)cc4F)cc(N4CCN(C)CC4)c32)cc1.

What is the InChIKey of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one?

The InChIKey is BJVHVOAGNYVTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O2/c1-37-14-16-38(17-15-37)30-19-23(28-10-13-36-40(28)29-9-6-24(34)20-27(29)35)18-26-31(30)39(32(41)33(26)11-3-12-33)21-22-4-7-25(42-2)8-5-22/h4-10,13,18-20H,3,11-12,14-17,21H2,1-2H3.

What are the key properties of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one?

5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 569.66 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135122956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).