5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide

C35H35F2N5O3 — CID 135123385

About 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide

5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide (PubChem CID 135123385) has the molecular formula C35H35F2N5O3 and a molecular weight of 611.69 g/mol. Its IUPAC name is 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide.

Molecular Properties

• Compound Name: 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide
• PubChem CID: 135123385
• Molecular Formula: C35H35F2N5O3
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.27
• IUPAC Name: 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccc(F)cc4F)cc(C(=O)NC4CCN(C)CC4)c32)cc1
• InChI: InChI=1S/C35H35F2N5O3/c1-40-16-11-25(12-17-40)39-33(43)27-18-23(30-10-15-38-42(30)31-9-6-24(36)20-29(31)37)19-28-32(27)41(34(44)35(28)13-3-14-35)21-22-4-7-26(45-2)8-5-22/h4-10,15,18-20,25H,3,11-14,16-17,21H2,1-2H3,(H,39,43)
• InChIKey: GMQUXHRUIHMXEK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
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]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide?

The IUPAC name of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide (CID 135123385) is 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide.

What is the SMILES notation for 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide?

The canonical SMILES for 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccc(F)cc4F)cc(C(=O)NC4CCN(C)CC4)c32)cc1.

What is the InChIKey of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide?

The InChIKey is GMQUXHRUIHMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O3/c1-40-16-11-25(12-17-40)39-33(43)27-18-23(30-10-15-38-42(30)31-9-6-24(36)20-29(31)37)19-28-32(27)41(34(44)35(28)13-3-14-35)21-22-4-7-26(45-2)8-5-22/h4-10,15,18-20,25H,3,11-14,16-17,21H2,1-2H3,(H,39,43).

What are the key properties of 5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide?

5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 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]-N-(1-methylpiperidin-4-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-7'-carboxamide is sourced from PubChem (CID 135123385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).