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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide

C60H63ClF4N8O6 — CID 178175766

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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide (PubChem CID 178175766) has the molecular formula C60H63ClF4N8O6 and a molecular weight of 1103.66 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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide
• PubChem CID: 178175766
• Molecular Formula: C60H63ClF4N8O6
• Molecular Weight: 1103.66 g/mol
• Exact Mass: 1102.45
• 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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide
• SMILES: Cc1ccc(Oc2ccc(C(N)=O)c(-c3c(Cl)c(F)cc4c3[C@H](C)[C@@](CNC3CCC(C(=O)N5CCC(CN6CCC(c7c(F)cc8c(N9CCC(=O)NC9=O)nn(C)c8c7F)CC6)CC5)CC3)(c3ccccc3)O4)c2F)cc1
• InChI: InChI=1S/C60H63ClF4N8O6/c1-33-9-15-40(16-10-33)78-45-18-17-41(56(66)75)50(53(45)64)51-48-34(2)60(38-7-5-4-6-8-38,79-46(48)30-44(63)52(51)61)32-67-39-13-11-37(12-14-39)58(76)72-26-19-35(20-27-72)31-71-24-21-36(22-25-71)49-43(62)29-42-55(54(49)65)70(3)69-57(42)73-28-23-47(74)68-59(73)77/h4-10,15-18,29-30,34-37,39,67H,11-14,19-28,31-32H2,1-3H3,(H2,66,75)(H,68,74,77)/t34-,37?,39?,60-/m0/s1
• InChIKey: WYEQKPACHGZXLL-ZGIZGLDJSA-N
• XLogP: 10.75
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.66
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide (CID 178175766) 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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide is Cc1ccc(Oc2ccc(C(N)=O)c(-c3c(Cl)c(F)cc4c3[C@H](C)[C@@](CNC3CCC(C(=O)N5CCC(CN6CCC(c7c(F)cc8c(N9CCC(=O)NC9=O)nn(C)c8c7F)CC6)CC5)CC3)(c3ccccc3)O4)c2F)cc1.

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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide?

The InChIKey is WYEQKPACHGZXLL-ZGIZGLDJSA-N. The full InChI is InChI=1S/C60H63ClF4N8O6/c1-33-9-15-40(16-10-33)78-45-18-17-41(56(66)75)50(53(45)64)51-48-34(2)60(38-7-5-4-6-8-38,79-46(48)30-44(63)52(51)61)32-67-39-13-11-37(12-14-39)58(76)72-26-19-35(20-27-72)31-71-24-21-36(22-25-71)49-43(62)29-42-55(54(49)65)70(3)69-57(42)73-28-23-47(74)68-59(73)77/h4-10,15-18,29-30,34-37,39,67H,11-14,19-28,31-32H2,1-3H3,(H2,66,75)(H,68,74,77)/t34-,37?,39?,60-/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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide has a molecular weight of 1103.66 g/mol, XLogP of 10.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(4-methylphenoxy)benzamide is sourced from PubChem (CID 178175766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).