2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid

C55H59ClF4N8O8 — CID 178176126

About 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid

2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid (PubChem CID 178176126) has the molecular formula C55H59ClF4N8O8 and a molecular weight of 1071.57 g/mol. Its IUPAC name is 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid
• PubChem CID: 178176126
• Molecular Formula: C55H59ClF4N8O8
• Molecular Weight: 1071.57 g/mol
• Exact Mass: 1070.41
• IUPAC Name: 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCC(=O)O)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C55H59ClF4N8O8/c1-29-43-40(25-38(58)47(56)46(43)45-35(51(61)72)12-13-39(48(45)59)75-27-42(70)71)76-55(29,33-6-4-3-5-7-33)28-62-34-10-8-32(9-11-34)53(73)67-21-14-30(15-22-67)26-66-19-16-31(17-20-66)44-37(57)24-36-50(49(44)60)65(2)64-52(36)68-23-18-41(69)63-54(68)74/h3-7,12-13,24-25,29-32,34,62H,8-11,14-23,26-28H2,1-2H3,(H2,61,72)(H,70,71)(H,63,69,74)/t29-,32?,34?,55-/m0/s1
• InChIKey: AUIMYHYXGSEZPA-JGKHGXFGSA-N
• XLogP: 8.12
• TPSA: 201.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.57
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid?

The IUPAC name of 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid (CID 178176126) is 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid.

What is the SMILES notation for 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCC(=O)O)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(CN3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid?

The InChIKey is AUIMYHYXGSEZPA-JGKHGXFGSA-N. The full InChI is InChI=1S/C55H59ClF4N8O8/c1-29-43-40(25-38(58)47(56)46(43)45-35(51(61)72)12-13-39(48(45)59)75-27-42(70)71)76-55(29,33-6-4-3-5-7-33)28-62-34-10-8-32(9-11-34)53(73)67-21-14-30(15-22-67)26-66-19-16-31(17-20-66)44-37(57)24-36-50(49(44)60)65(2)64-52(36)68-23-18-41(69)63-54(68)74/h3-7,12-13,24-25,29-32,34,62H,8-11,14-23,26-28H2,1-2H3,(H2,61,72)(H,70,71)(H,63,69,74)/t29-,32?,34?,55-/m0/s1.

What are the key properties of 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid?

2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid has a molecular weight of 1071.57 g/mol, XLogP of 8.12, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-carbamoyl-3-[(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]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 178176126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).