2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide

C55H61Cl3F2N8O7 — CID 178174618

About 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide (PubChem CID 178174618) has the molecular formula C55H61Cl3F2N8O7 and a molecular weight of 1090.50 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174618
• Molecular Formula: C55H61Cl3F2N8O7
• Molecular Weight: 1090.50 g/mol
• Exact Mass: 1088.37
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(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(=O)N2CCC(CN3CCC(c4c(Cl)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4Cl)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C55H61Cl3F2N8O7/c1-30-43-41(27-39(59)47(57)46(43)45-36(51(61)71)12-13-40(49(45)60)74-25-24-69)75-55(30,34-6-4-3-5-7-34)29-62-35-10-8-33(9-11-35)53(72)67-21-14-31(15-22-67)28-66-19-16-32(17-20-66)44-38(56)26-37-50(48(44)58)65(2)64-52(37)68-23-18-42(70)63-54(68)73/h3-7,12-13,26-27,30-33,35,62,69H,8-11,14-25,28-29H2,1-2H3,(H2,61,71)(H,63,70,73)/t30-,33?,35?,55-/m0/s1
• InChIKey: VWICOWNBQNIKSN-FMVIGQKLSA-N
• XLogP: 9.05
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.50
LogP ≤ 5	9.05
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-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide (CID 178174618) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(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(=O)N2CCC(CN3CCC(c4c(Cl)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4Cl)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide?

The InChIKey is VWICOWNBQNIKSN-FMVIGQKLSA-N. The full InChI is InChI=1S/C55H61Cl3F2N8O7/c1-30-43-41(27-39(59)47(57)46(43)45-36(51(61)71)12-13-40(49(45)60)74-25-24-69)75-55(30,34-6-4-3-5-7-34)29-62-35-10-8-33(9-11-35)53(72)67-21-14-31(15-22-67)28-66-19-16-32(17-20-66)44-38(56)26-37-50(48(44)58)65(2)64-52(37)68-23-18-42(70)63-54(68)73/h3-7,12-13,26-27,30-33,35,62,69H,8-11,14-25,28-29H2,1-2H3,(H2,61,71)(H,63,70,73)/t30-,33?,35?,55-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide?

2-[(2S,3S)-5-chloro-2-[[[4-[4-[[4-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide has a molecular weight of 1090.50 g/mol, XLogP of 9.05, 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-[5,7-dichloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-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-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).