[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid

C32H41F2N7O7 — CID 146599154

About [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid

[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid (PubChem CID 146599154) has the molecular formula C32H41F2N7O7 and a molecular weight of 673.72 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid
• PubChem CID: 146599154
• Molecular Formula: C32H41F2N7O7
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.30
• IUPAC Name: [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid
• SMILES: CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc(NC(=O)O)c(C(F)F)n2)CC1
• InChI: InChI=1S/C32H41F2N7O7/c1-39(17-19-7-9-20(10-8-19)40-18-23(36-32(46)47)27(38-40)28(33)34)14-4-16-48-15-3-13-35-22-6-2-5-21-26(22)31(45)41(30(21)44)24-11-12-25(42)37-29(24)43/h2,5-6,18-20,24,28,35-36H,3-4,7-17H2,1H3,(H,46,47)(H,37,42,43)
• InChIKey: YBZSSTREBPDRHE-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 175.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid?

The IUPAC name of [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid (CID 146599154) is [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid.

What is the SMILES notation for [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid?

The canonical SMILES for [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid is CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc(NC(=O)O)c(C(F)F)n2)CC1.

What is the InChIKey of [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid?

The InChIKey is YBZSSTREBPDRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N7O7/c1-39(17-19-7-9-20(10-8-19)40-18-23(36-32(46)47)27(38-40)28(33)34)14-4-16-48-15-3-13-35-22-6-2-5-21-26(22)31(45)41(30(21)44)24-11-12-25(42)37-29(24)43/h2,5-6,18-20,24,28,35-36H,3-4,7-17H2,1H3,(H,46,47)(H,37,42,43).

What are the key properties of [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid?

[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid has a molecular weight of 673.72 g/mol, XLogP of 3.88, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 146599154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).