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

C57H65ClF4N8O6 — CID 178174721

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

2-[(2R,3S)-5-chloro-2-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174721) has the molecular formula C57H65ClF4N8O6 and a molecular weight of 1069.64 g/mol. Its IUPAC name is 2-[(2R,3S)-5-chloro-2-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-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-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174721
• Molecular Formula: C57H65ClF4N8O6
• Molecular Weight: 1069.64 g/mol
• Exact Mass: 1068.47
• IUPAC Name: 2-[(2R,3S)-5-chloro-2-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-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(/C=C\NC1CCC(C)(CN2CCC(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C57H65ClF4N8O6/c1-33-45-43(30-41(60)49(58)48(45)47-38(53(63)73)9-10-42(50(47)61)75-28-27-71)76-57(33,36-7-5-4-6-8-36)20-21-64-37-11-18-56(2,19-12-37)32-69-22-13-34(14-23-69)31-68-24-15-35(16-25-68)46-40(59)29-39-52(51(46)62)67(3)66-54(39)70-26-17-44(72)65-55(70)74/h4-10,20-21,29-30,33-35,37,64,71H,11-19,22-28,31-32H2,1-3H3,(H2,63,73)(H,65,72,74)/b21-20-/t33-,37?,56?,57-/m0/s1
• InChIKey: BTMNEQAFUNQCOC-PLVVUXGYSA-N
• XLogP: 9.40
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.64
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-chloro-2-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-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-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174721) is 2-[(2R,3S)-5-chloro-2-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-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-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-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-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-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(/C=C\NC1CCC(C)(CN2CCC(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1.

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

The InChIKey is BTMNEQAFUNQCOC-PLVVUXGYSA-N. The full InChI is InChI=1S/C57H65ClF4N8O6/c1-33-45-43(30-41(60)49(58)48(45)47-38(53(63)73)9-10-42(50(47)61)75-28-27-71)76-57(33,36-7-5-4-6-8-36)20-21-64-37-11-18-56(2,19-12-37)32-69-22-13-34(14-23-69)31-68-24-15-35(16-25-68)46-40(59)29-39-52(51(46)62)67(3)66-54(39)70-26-17-44(72)65-55(70)74/h4-10,20-21,29-30,33-35,37,64,71H,11-19,22-28,31-32H2,1-3H3,(H2,63,73)(H,65,72,74)/b21-20-/t33-,37?,56?,57-/m0/s1.

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

2-[(2R,3S)-5-chloro-2-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1069.64 g/mol, XLogP of 9.40, 15 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-[(Z)-2-[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]-4-methylcyclohexyl]amino]ethenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).