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

C56H67ClF2N8O6 — CID 178174627

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

2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174627) has the molecular formula C56H67ClF2N8O6 and a molecular weight of 1021.65 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]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-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174627
• Molecular Formula: C56H67ClF2N8O6
• Molecular Weight: 1021.65 g/mol
• Exact Mass: 1020.48
• IUPAC Name: 2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(CN2CCC(CCN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C56H67ClF2N8O6/c1-34-48-46(31-43(58)51(57)50(48)49-42(53(60)70)14-15-45(52(49)59)72-29-28-68)73-56(34,39-6-4-3-5-7-39)33-61-40-11-8-36(9-12-40)32-66-23-17-35(18-24-66)16-22-65-25-19-37(20-26-65)38-10-13-41-44(30-38)64(2)63-54(41)67-27-21-47(69)62-55(67)71/h3-7,10,13-15,30-31,34-37,40,61,68H,8-9,11-12,16-29,32-33H2,1-2H3,(H2,60,70)(H,62,69,71)
• InChIKey: AGXAIFCQSXZOMH-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]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-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174627) is 2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]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-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]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-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)OC1(CNC1CCC(CN2CCC(CCN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1.

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

The InChIKey is AGXAIFCQSXZOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67ClF2N8O6/c1-34-48-46(31-43(58)51(57)50(48)49-42(53(60)70)14-15-45(52(49)59)72-29-28-68)73-56(34,39-6-4-3-5-7-39)33-61-40-11-8-36(9-12-40)32-66-23-17-35(18-24-66)16-22-65-25-19-37(20-26-65)38-10-13-41-44(30-38)64(2)63-54(41)67-27-21-47(69)62-55(67)71/h3-7,10,13-15,30-31,34-37,40,61,68H,8-9,11-12,16-29,32-33H2,1-2H3,(H2,60,70)(H,62,69,71).

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

2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]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 1021.65 g/mol, XLogP of 8.61, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[[4-[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]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 178174627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).