2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C54H58ClF4IN7O7- — CID 178175207

IUPAC2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESC[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1([I-]NC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
InChIInChI=1S/C54H58ClF4IN7O7/c1-28-42-40(27-38(57)46(55)45(42)44-34(51(61)70)12-14-39(47(44)58)73-25-24-68)74-54(28,31-6-4-3-5-7-31)60-63-32-10-8-30(9-11-32)53(72)67-22-18-33(19-23-67)66-20-16-29(17-21-66)43-37(56)26-36-49(64-65(2)50(36)48(43)59)35-13-15-41(69)62-52(35)71/h3-7,12,14,26-30,32-33,35,63,68H,8-11,13,15-25H2,1-2H3,(H2,61,70)(H,62,69,71)/q-1/t28-,30?,32?,35?,54-/m0/s1
InChIKeyNLGZRRKLYLEWAK-ANBNFHBASA-N
MW1155.45 g/mol
LogP4.81
Rot. Bonds13

About 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175207) has the molecular formula C54H58ClF4IN7O7- and a molecular weight of 1155.45 g/mol. Its IUPAC name is 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID178175207
Molecular FormulaC54H58ClF4IN7O7-
Molecular Weight1155.45 g/mol
Exact Mass1154.31
IUPAC Name2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
SMILESC[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1([I-]NC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
InChIInChI=1S/C54H58ClF4IN7O7/c1-28-42-40(27-38(57)46(55)45(42)44-34(51(61)70)12-14-39(47(44)58)73-25-24-68)74-54(28,31-6-4-3-5-7-31)60-63-32-10-8-30(9-11-32)53(72)67-22-18-33(19-23-67)66-20-16-29(17-21-66)43-37(56)26-36-49(64-65(2)50(36)48(43)59)35-13-15-41(69)62-52(35)71/h3-7,12,14,26-30,32-33,35,63,68H,8-11,13,15-25H2,1-2H3,(H2,61,70)(H,62,69,71)/q-1/t28-,30?,32?,35?,54-/m0/s1
InChIKeyNLGZRRKLYLEWAK-ANBNFHBASA-N
XLogP4.81
TPSA181.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.45
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175207) is 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1([I-]NC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1.
What is the InChIKey of 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
The InChIKey is NLGZRRKLYLEWAK-ANBNFHBASA-N. The full InChI is InChI=1S/C54H58ClF4IN7O7/c1-28-42-40(27-38(57)46(55)45(42)44-34(51(61)70)12-14-39(47(44)58)73-25-24-68)74-54(28,31-6-4-3-5-7-31)60-63-32-10-8-30(9-11-32)53(72)67-22-18-33(19-23-67)66-20-16-29(17-21-66)43-37(56)26-36-49(64-65(2)50(36)48(43)59)35-13-15-41(69)62-52(35)71/h3-7,12,14,26-30,32-33,35,63,68H,8-11,13,15-25H2,1-2H3,(H2,61,70)(H,62,69,71)/q-1/t28-,30?,32?,35?,54-/m0/s1.
What are the key properties of 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?
2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1155.45 g/mol, XLogP of 4.81, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-5-chloro-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]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178175207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).