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

C48H53ClF2IN8O6- — CID 178174858

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

2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174858) has the molecular formula C48H53ClF2IN8O6- and a molecular weight of 1038.35 g/mol. Its IUPAC name is 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174858
• Molecular Formula: C48H53ClF2IN8O6-
• Molecular Weight: 1038.35 g/mol
• Exact Mass: 1037.28
• IUPAC Name: 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1([I-]NCCN1CCC(N2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C48H53ClF2IN8O6/c1-28-40-38(27-35(50)43(49)42(40)41-34(45(53)63)10-11-37(44(41)51)65-25-24-61)66-48(28,31-6-4-3-5-7-31)52-54-17-23-58-18-14-32(15-19-58)59-20-12-29(13-21-59)30-8-9-33-36(26-30)57(2)56-46(33)60-22-16-39(62)55-47(60)64/h3-11,26-29,32,54,61H,12-25H2,1-2H3,(H2,53,63)(H,55,62,64)/q-1/t28-,48-/m0/s1
• InChIKey: PADCYVKGISVVOV-QKRWEATHSA-N
• XLogP: 3.37
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.35
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]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-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174858) is 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]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-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]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-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]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-]NCCN1CCC(N2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is PADCYVKGISVVOV-QKRWEATHSA-N. The full InChI is InChI=1S/C48H53ClF2IN8O6/c1-28-40-38(27-35(50)43(49)42(40)41-34(45(53)63)10-11-37(44(41)51)65-25-24-61)66-48(28,31-6-4-3-5-7-31)52-54-17-23-58-18-14-32(15-19-58)59-20-12-29(13-21-59)30-8-9-33-36(26-30)57(2)56-46(33)60-22-16-39(62)55-47(60)64/h3-11,26-29,32,54,61H,12-25H2,1-2H3,(H2,53,63)(H,55,62,64)/q-1/t28-,48-/m0/s1.

What are the key properties of 2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[(2R,3S)-5-chloro-2-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1038.35 g/mol, XLogP of 3.37, 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-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]ethylamino]iodanuidyl-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).