4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride

C106H141Cl2F6N21O20 — CID 161005388

About 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride

4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride (PubChem CID 161005388) has the molecular formula C106H141Cl2F6N21O20 and a molecular weight of 2214.31 g/mol. Its IUPAC name is 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride.

Molecular Properties

• Compound Name: 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride
• PubChem CID: 161005388
• Molecular Formula: C106H141Cl2F6N21O20
• Molecular Weight: 2214.31 g/mol
• Exact Mass: 2211.99
• IUPAC Name: 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)F.CC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.Cl.Cl.Nc1cn(C2CCC(CN3CCC(OCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.O=C1CCC(N2C(=O)c3cccc(NCCCOC4CCNCC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C37H49F2N7O7.C32H41F2N7O5.C21H26N4O5.C16H23F2N3O3.2ClH/c1-37(2,3)53-36(51)41-27-21-45(43-31(27)32(38)39)23-10-8-22(9-11-23)20-44-17-14-24(15-18-44)52-19-5-16-40-26-7-4-6-25-30(26)35(50)46(34(25)49)28-12-13-29(47)42-33(28)48;33-29(34)28-23(35)18-40(38-28)20-7-5-19(6-8-20)17-39-14-11-21(12-15-39)46-16-2-13-36-24-4-1-3-22-27(24)32(45)41(31(22)44)25-9-10-26(42)37-30(25)43;26-17-6-5-16(19(27)24-17)25-20(28)14-3-1-4-15(18(14)21(25)29)23-9-2-12-30-13-7-10-22-11-8-13;1-16(2,3)24-15(23)19-12-8-21(20-13(12)14(17)18)11-6-4-10(9-22)5-7-11;;/h4,6-7,21-24,28,32,40H,5,8-20H2,1-3H3,(H,41,51)(H,42,47,48);1,3-4,18-21,25,29,36H,2,5-17,35H2,(H,37,42,43);1,3-4,13,16,22-23H,2,5-12H2,(H,24,26,27);8-11,14H,4-7H2,1-3H3,(H,19,23);2*1H
• InChIKey: FDIWUTOYEIRPNY-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 506.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.31
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride?

The IUPAC name of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride (CID 161005388) is 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride.

What is the SMILES notation for 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride?

The canonical SMILES for 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride is CC(C)(C)OC(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(F)F.CC(C)(C)OC(=O)Nc1cn(C2CCC(CN3CCC(OCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.Cl.Cl.Nc1cn(C2CCC(CN3CCC(OCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.O=C1CCC(N2C(=O)c3cccc(NCCCOC4CCNCC4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride?

The InChIKey is FDIWUTOYEIRPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F2N7O7.C32H41F2N7O5.C21H26N4O5.C16H23F2N3O3.2ClH/c1-37(2,3)53-36(51)41-27-21-45(43-31(27)32(38)39)23-10-8-22(9-11-23)20-44-17-14-24(15-18-44)52-19-5-16-40-26-7-4-6-25-30(26)35(50)46(34(25)49)28-12-13-29(47)42-33(28)48;33-29(34)28-23(35)18-40(38-28)20-7-5-19(6-8-20)17-39-14-11-21(12-15-39)46-16-2-13-36-24-4-1-3-22-27(24)32(45)41(31(22)44)25-9-10-26(42)37-30(25)43;26-17-6-5-16(19(27)24-17)25-20(28)14-3-1-4-15(18(14)21(25)29)23-9-2-12-30-13-7-10-22-11-8-13;1-16(2,3)24-15(23)19-12-8-21(20-13(12)14(17)18)11-6-4-10(9-22)5-7-11;;/h4,6-7,21-24,28,32,40H,5,8-20H2,1-3H3,(H,41,51)(H,42,47,48);1,3-4,18-21,25,29,36H,2,5-17,35H2,(H,37,42,43);1,3-4,13,16,22-23H,2,5-12H2,(H,24,26,27);8-11,14H,4-7H2,1-3H3,(H,19,23);2*1H.

What are the key properties of 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride?

4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride has a molecular weight of 2214.31 g/mol, XLogP of 14.40, 34 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-(difluoromethyl)-1-[4-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]carbamate;tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 161005388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).