2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C53H57ClF4IN8O7- — CID 178174637

IUPAC2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)C3)CC2)CC1)c1ccccc1
InChIInChI=1S/C53H57ClF4IN8O7/c1-28-41-39(25-37(56)45(54)44(41)43-34(49(60)70)12-13-38(46(43)57)73-23-22-68)74-53(28,32-6-4-3-5-7-32)59-62-33-10-8-30(9-11-33)51(71)66-19-14-29(15-20-66)26-65-18-16-31(27-65)42-36(55)24-35-48(47(42)58)64(2)63-50(35)67-21-17-40(69)61-52(67)72/h3-7,12-13,24-25,28-31,33,62,68H,8-11,14-23,26-27H2,1-2H3,(H2,60,70)(H,61,69,72)/q-1/t28-,30?,31?,33?,53-/m0/s1
InChIKeyFTDAQLJCOZDJBT-KHHNKGKYSA-N
MW1156.44 g/mol
LogP4.60
Rot. Bonds14

About 2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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 178174637) has the molecular formula C53H57ClF4IN8O7- and a molecular weight of 1156.44 g/mol. Its IUPAC name is 2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
PubChem CID178174637
Molecular FormulaC53H57ClF4IN8O7-
Molecular Weight1156.44 g/mol
Exact Mass1155.30
IUPAC Name2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)C3)CC2)CC1)c1ccccc1
InChIInChI=1S/C53H57ClF4IN8O7/c1-28-41-39(25-37(56)45(54)44(41)43-34(49(60)70)12-13-38(46(43)57)73-23-22-68)74-53(28,32-6-4-3-5-7-32)59-62-33-10-8-30(9-11-33)51(71)66-19-14-29(15-20-66)26-65-18-16-31(27-65)42-36(55)24-35-48(47(42)58)64(2)63-50(35)67-21-17-40(69)61-52(67)72/h3-7,12-13,24-25,28-31,33,62,68H,8-11,14-23,26-27H2,1-2H3,(H2,60,70)(H,61,69,72)/q-1/t28-,30?,31?,33?,53-/m0/s1
InChIKeyFTDAQLJCOZDJBT-KHHNKGKYSA-N
XLogP4.60
TPSA184.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.44
LogP ≤ 54.60
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'}

Analyze 2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174637) is 2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)C3)CC2)CC1)c1ccccc1.
What is the InChIKey of 2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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 FTDAQLJCOZDJBT-KHHNKGKYSA-N. The full InChI is InChI=1S/C53H57ClF4IN8O7/c1-28-41-39(25-37(56)45(54)44(41)43-34(49(60)70)12-13-38(46(43)57)73-23-22-68)74-53(28,32-6-4-3-5-7-32)59-62-33-10-8-30(9-11-33)51(71)66-19-14-29(15-20-66)26-65-18-16-31(27-65)42-36(55)24-35-48(47(42)58)64(2)63-50(35)67-21-17-40(69)61-52(67)72/h3-7,12-13,24-25,28-31,33,62,68H,8-11,14-23,26-27H2,1-2H3,(H2,60,70)(H,61,69,72)/q-1/t28-,30?,31?,33?,53-/m0/s1.
What are the key properties of 2-[(2R,3S)-5-chloro-2-[[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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 1156.44 g/mol, XLogP of 4.60, 14 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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]pyrrolidin-1-yl]methyl]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 178174637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).