3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C56H65Cl2F3N10O7 — CID 175725770

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CC(N4CCC(N5CCC6(CCN(c7nccc(COc8ccc(C(C)(C)c9cc(Cl)c(OCCCl)c(C#N)c9)cc8)n7)CC6)CC5)CC4)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C54H64Cl2N10O5.C2HF3O2/c1-53(2,39-29-37(31-57)49(44(56)30-39)70-28-20-55)38-7-9-43(10-8-38)71-35-40-13-21-58-51(59-40)65-26-18-54(19-27-65)16-24-64(25-17-54)41-14-22-63(23-15-41)42-33-62(34-42)32-36-5-4-6-45-48(36)61(3)52(69)66(45)46-11-12-47(67)60-50(46)68;3-2(4,5)1(6)7/h4-10,13,21,29-30,41-42,46H,11-12,14-20,22-28,32-35H2,1-3H3,(H,60,67,68);(H,6,7)
InChIKeyIAMKKZZODBFHDK-UHFFFAOYSA-N
MW1118.10 g/mol
LogP7.82
Rot. Bonds14

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725770) has the molecular formula C56H65Cl2F3N10O7 and a molecular weight of 1118.10 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175725770
Molecular FormulaC56H65Cl2F3N10O7
Molecular Weight1118.10 g/mol
Exact Mass1116.44
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CC(N4CCC(N5CCC6(CCN(c7nccc(COc8ccc(C(C)(C)c9cc(Cl)c(OCCCl)c(C#N)c9)cc8)n7)CC6)CC5)CC4)C3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C54H64Cl2N10O5.C2HF3O2/c1-53(2,39-29-37(31-57)49(44(56)30-39)70-28-20-55)38-7-9-43(10-8-38)71-35-40-13-21-58-51(59-40)65-26-18-54(19-27-65)16-24-64(25-17-54)41-14-22-63(23-15-41)42-33-62(34-42)32-36-5-4-6-45-48(36)61(3)52(69)66(45)46-11-12-47(67)60-50(46)68;3-2(4,5)1(6)7/h4-10,13,21,29-30,41-42,46H,11-12,14-20,22-28,32-35H2,1-3H3,(H,60,67,68);(H,6,7)
InChIKeyIAMKKZZODBFHDK-UHFFFAOYSA-N
XLogP7.82
TPSA191.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.10
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725770) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CC(N4CCC(N5CCC6(CCN(c7nccc(COc8ccc(C(C)(C)c9cc(Cl)c(OCCCl)c(C#N)c9)cc8)n7)CC6)CC5)CC4)C3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IAMKKZZODBFHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64Cl2N10O5.C2HF3O2/c1-53(2,39-29-37(31-57)49(44(56)30-39)70-28-20-55)38-7-9-43(10-8-38)71-35-40-13-21-58-51(59-40)65-26-18-54(19-27-65)16-24-64(25-17-54)41-14-22-63(23-15-41)42-33-62(34-42)32-36-5-4-6-45-48(36)61(3)52(69)66(45)46-11-12-47(67)60-50(46)68;3-2(4,5)1(6)7/h4-10,13,21,29-30,41-42,46H,11-12,14-20,22-28,32-35H2,1-3H3,(H,60,67,68);(H,6,7).
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 1118.10 g/mol, XLogP of 7.82, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[9-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).