2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C52H57ClF2N8O6 — CID 178174737

About 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174737) has the molecular formula C52H57ClF2N8O6 and a molecular weight of 963.53 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174737
• Molecular Formula: C52H57ClF2N8O6
• Molecular Weight: 963.53 g/mol
• Exact Mass: 962.41
• IUPAC Name: 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)C4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C52H57ClF2N8O6/c1-29-43-41(26-38(54)46(53)45(43)44-37(48(56)65)15-16-40(68-3)47(44)55)69-52(29,33-7-5-4-6-8-33)28-57-34-12-9-31(10-13-34)50(66)62-23-19-35(27-62)61-21-17-30(18-22-61)32-11-14-36-39(25-32)60(2)59-49(36)63-24-20-42(64)58-51(63)67/h4-8,11,14-16,25-26,29-31,34-35,57H,9-10,12-13,17-24,27-28H2,1-3H3,(H2,56,65)(H,58,64,67)
• InChIKey: GEAPATOJSTVNGV-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.53
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174737) is 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C(C)C(CNC2CCC(C(=O)N4CCC(N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)C4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is GEAPATOJSTVNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57ClF2N8O6/c1-29-43-41(26-38(54)46(53)45(43)44-37(48(56)65)15-16-40(68-3)47(44)55)69-52(29,33-7-5-4-6-8-33)28-57-34-12-9-31(10-13-34)50(66)62-23-19-35(27-62)61-21-17-30(18-22-61)32-11-14-36-39(25-32)60(2)59-49(36)63-24-20-42(64)58-51(63)67/h4-8,11,14-16,25-26,29-31,34-35,57H,9-10,12-13,17-24,27-28H2,1-3H3,(H2,56,65)(H,58,64,67).

What are the key properties of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 963.53 g/mol, XLogP of 7.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]pyrrolidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).