2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C57H67ClF2N8O6 — CID 178174619

About 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174619) has the molecular formula C57H67ClF2N8O6 and a molecular weight of 1033.66 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174619
• Molecular Formula: C57H67ClF2N8O6
• Molecular Weight: 1033.66 g/mol
• Exact Mass: 1032.48
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-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(CNC1CCC(CN2CCC3(CC2)CC(N2CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC2)C3)CC1)c1ccccc1
• InChI: InChI=1S/C57H67ClF2N8O6/c1-34-48-46(29-43(59)51(58)50(48)49-42(53(61)71)14-15-45(52(49)60)73-27-26-69)74-57(34,38-6-4-3-5-7-38)33-62-39-11-8-35(9-12-39)32-66-24-19-56(20-25-66)30-40(31-56)67-21-16-36(17-22-67)37-10-13-41-44(28-37)65(2)64-54(41)68-23-18-47(70)63-55(68)72/h3-7,10,13-15,28-29,34-36,39-40,62,69H,8-9,11-12,16-27,30-33H2,1-2H3,(H2,61,71)(H,63,70,72)/t34-,35?,39?,57-/m0/s1
• InChIKey: UTUBIJCYNWPERM-RRSFJBGJSA-N
• XLogP: 8.75
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.66
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174619) is 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-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-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-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(CNC1CCC(CN2CCC3(CC2)CC(N2CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC2)C3)CC1)c1ccccc1.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is UTUBIJCYNWPERM-RRSFJBGJSA-N. The full InChI is InChI=1S/C57H67ClF2N8O6/c1-34-48-46(29-43(59)51(58)50(48)49-42(53(61)71)14-15-45(52(49)60)73-27-26-69)74-57(34,38-6-4-3-5-7-38)33-62-39-11-8-35(9-12-39)32-66-24-19-56(20-25-66)30-40(31-56)67-21-16-36(17-22-67)37-10-13-41-44(28-37)65(2)64-54(41)68-23-18-47(70)63-55(68)72/h3-7,10,13-15,28-29,34-36,39-40,62,69H,8-9,11-12,16-27,30-33H2,1-2H3,(H2,61,71)(H,63,70,72)/t34-,35?,39?,57-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1033.66 g/mol, XLogP of 8.75, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).