2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C55H60Cl2F3N7O7 — CID 178174872

IUPAC2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESC[C@H]1c2c(cc(Cl)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
InChIInChI=1S/C55H60Cl2F3N7O7/c1-29-43-41(27-38(56)47(57)46(43)45-35(52(61)70)12-14-40(48(45)59)73-25-24-68)74-55(29,32-6-4-3-5-7-32)28-62-33-10-8-31(9-11-33)54(72)67-22-18-34(19-23-67)66-20-16-30(17-21-66)44-39(58)26-37-50(64-65(2)51(37)49(44)60)36-13-15-42(69)63-53(36)71/h3-7,12,14,26-27,29-31,33-34,36,62,68H,8-11,13,15-25,28H2,1-2H3,(H2,61,70)(H,63,69,71)/t29-,31?,33?,36?,55-/m0/s1
InChIKeyHALOXNUQCASLCM-VHMUKRNJSA-N
MW1059.03 g/mol
LogP8.36
Rot. Bonds13

About 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174872) has the molecular formula C55H60Cl2F3N7O7 and a molecular weight of 1059.03 g/mol. Its IUPAC name is 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID178174872
Molecular FormulaC55H60Cl2F3N7O7
Molecular Weight1059.03 g/mol
Exact Mass1057.39
IUPAC Name2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESC[C@H]1c2c(cc(Cl)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
InChIInChI=1S/C55H60Cl2F3N7O7/c1-29-43-41(27-38(56)47(57)46(43)45-35(52(61)70)12-14-40(48(45)59)73-25-24-68)74-55(29,32-6-4-3-5-7-32)28-62-33-10-8-31(9-11-33)54(72)67-22-18-34(19-23-67)66-20-16-30(17-21-66)44-39(58)26-37-50(64-65(2)51(37)49(44)60)36-13-15-42(69)63-53(36)71/h3-7,12,14,26-27,29-31,33-34,36,62,68H,8-11,13,15-25,28H2,1-2H3,(H2,61,70)(H,63,69,71)/t29-,31?,33?,36?,55-/m0/s1
InChIKeyHALOXNUQCASLCM-VHMUKRNJSA-N
XLogP8.36
TPSA181.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.03
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide with MolForge

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Related Compounds

CID 176139594
CID 176139594
CID 178174618
CID 178174618
CID 178174619
CID 178174619
CID 178174623
CID 178174623
CID 178174624
CID 178174624
CID 178174626
CID 178174626
CID 178174627
CID 178174627
CID 178174629
CID 178174629
CID 178174630
CID 178174630
CID 178174635
CID 178174635
CID 178174637
CID 178174637
CID 178174642
CID 178174642

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174872) is 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@H]1c2c(cc(Cl)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The InChIKey is HALOXNUQCASLCM-VHMUKRNJSA-N. The full InChI is InChI=1S/C55H60Cl2F3N7O7/c1-29-43-41(27-38(56)47(57)46(43)45-35(52(61)70)12-14-40(48(45)59)73-25-24-68)74-55(29,32-6-4-3-5-7-32)28-62-33-10-8-31(9-11-33)54(72)67-22-18-34(19-23-67)66-20-16-30(17-21-66)44-39(58)26-37-50(64-65(2)51(37)49(44)60)36-13-15-42(69)63-53(36)71/h3-7,12,14,26-27,29-31,33-34,36,62,68H,8-11,13,15-25,28H2,1-2H3,(H2,61,70)(H,63,69,71)/t29-,31?,33?,36?,55-/m0/s1.
What are the key properties of 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1059.03 g/mol, XLogP of 8.36, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5,6-dichloro-2-[[[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).