[[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate

C46H44F6N10O7 — CID 177313124

IUPAC[[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4cncc(-c5ccc6cn(C7CCC(CN(OC(=O)C(F)(F)F)C(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)n4)CC3)cc21
InChIInChI=1S/C46H44F6N10O7/c1-57-36-18-25(4-9-34(36)62(45(57)68)35-10-11-38(63)55-42(35)65)12-13-58-14-16-59(17-15-58)37-22-53-21-33(54-37)27-5-6-28-24-60(56-32(28)19-27)29-7-2-26(3-8-29)23-61(69-44(67)46(50,51)52)43(66)30-20-31(47)41(64)40(49)39(30)48/h4-6,9,18-22,24,26,29,35,64H,2-3,7-8,10-17,23H2,1H3,(H,55,63,65)
InChIKeyWFEJLFYWGLOOKB-UHFFFAOYSA-N
MW962.91 g/mol
LogP5.51
Rot. Bonds10

About [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate

[[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate (PubChem CID 177313124) has the molecular formula C46H44F6N10O7 and a molecular weight of 962.91 g/mol. Its IUPAC name is [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate
PubChem CID177313124
Molecular FormulaC46H44F6N10O7
Molecular Weight962.91 g/mol
Exact Mass962.33
IUPAC Name[[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4cncc(-c5ccc6cn(C7CCC(CN(OC(=O)C(F)(F)F)C(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)n4)CC3)cc21
InChIInChI=1S/C46H44F6N10O7/c1-57-36-18-25(4-9-34(36)62(45(57)68)35-10-11-38(63)55-42(35)65)12-13-58-14-16-59(17-15-58)37-22-53-21-33(54-37)27-5-6-28-24-60(56-32(28)19-27)29-7-2-26(3-8-29)23-61(69-44(67)46(50,51)52)43(66)30-20-31(47)41(64)40(49)39(30)48/h4-6,9,18-22,24,26,29,35,64H,2-3,7-8,10-17,23H2,1H3,(H,55,63,65)
InChIKeyWFEJLFYWGLOOKB-UHFFFAOYSA-N
XLogP5.51
TPSA190.02 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.91
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate (CID 177313124) is [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4cncc(-c5ccc6cn(C7CCC(CN(OC(=O)C(F)(F)F)C(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)n4)CC3)cc21.
What is the InChIKey of [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate?
The InChIKey is WFEJLFYWGLOOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F6N10O7/c1-57-36-18-25(4-9-34(36)62(45(57)68)35-10-11-38(63)55-42(35)65)12-13-58-14-16-59(17-15-58)37-22-53-21-33(54-37)27-5-6-28-24-60(56-32(28)19-27)29-7-2-26(3-8-29)23-61(69-44(67)46(50,51)52)43(66)30-20-31(47)41(64)40(49)39(30)48/h4-6,9,18-22,24,26,29,35,64H,2-3,7-8,10-17,23H2,1H3,(H,55,63,65).
What are the key properties of [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate?
[[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 962.91 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-[6-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrazin-2-yl]indazol-2-yl]cyclohexyl]methyl-(2,3,5-trifluoro-4-hydroxybenzoyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 177313124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).