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

C55H63ClF4N8O6 — CID 178174661

About 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174661) has the molecular formula C55H63ClF4N8O6 and a molecular weight of 1043.60 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174661
• Molecular Formula: C55H63ClF4N8O6
• Molecular Weight: 1043.60 g/mol
• Exact Mass: 1042.45
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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(C)(CN2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C55H63ClF4N8O6/c1-31-43-41(28-39(58)47(56)46(43)45-36(51(61)71)9-10-40(48(45)59)73-26-25-69)74-55(31,33-7-5-4-6-8-33)29-62-34-11-18-54(2,19-12-34)30-66-20-15-35(16-21-66)67-22-13-32(14-23-67)44-38(57)27-37-50(49(44)60)65(3)64-52(37)68-24-17-42(70)63-53(68)72/h4-10,27-28,31-32,34-35,62,69H,11-26,29-30H2,1-3H3,(H2,61,71)(H,63,70,72)/t31-,34?,54?,55-/m0/s1
• InChIKey: NCAPRGARHKJQMC-WTRBCDAQSA-N
• XLogP: 8.64
• 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	1043.60
LogP ≤ 5	8.64
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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174661) is 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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(C)(CN2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1.

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

The InChIKey is NCAPRGARHKJQMC-WTRBCDAQSA-N. The full InChI is InChI=1S/C55H63ClF4N8O6/c1-31-43-41(28-39(58)47(56)46(43)45-36(51(61)71)9-10-40(48(45)59)73-26-25-69)74-55(31,33-7-5-4-6-8-33)29-62-34-11-18-54(2,19-12-34)30-66-20-15-35(16-21-66)67-22-13-32(14-23-67)44-38(57)27-37-50(49(44)60)65(3)64-52(37)68-24-17-42(70)63-53(68)72/h4-10,27-28,31-32,34-35,62,69H,11-26,29-30H2,1-3H3,(H2,61,71)(H,63,70,72)/t31-,34?,54?,55-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1043.60 g/mol, XLogP of 8.64, 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-[[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).