2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide

C53H56ClF5N8O6 — CID 178174623

About 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide

2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide (PubChem CID 178174623) has the molecular formula C53H56ClF5N8O6 and a molecular weight of 1031.52 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide
• PubChem CID: 178174623
• Molecular Formula: C53H56ClF5N8O6
• Molecular Weight: 1031.52 g/mol
• Exact Mass: 1030.39
• IUPAC Name: 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCF)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)C2)CC1)c1ccccc1
• InChI: InChI=1S/C53H56ClF5N8O6/c1-28-41-39(25-37(57)45(54)44(41)43-34(49(60)69)12-13-38(46(43)58)72-23-18-55)73-53(28,31-6-4-3-5-7-31)27-61-32-10-8-30(9-11-32)51(70)66-21-16-33(26-66)65-19-14-29(15-20-65)42-36(56)24-35-48(47(42)59)64(2)63-50(35)67-22-17-40(68)62-52(67)71/h3-7,12-13,24-25,28-30,32-33,61H,8-11,14-23,26-27H2,1-2H3,(H2,60,69)(H,62,68,71)
• InChIKey: SNRVPWPHJUEJIF-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.52
LogP ≤ 5	8.36
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)-5,7-difluoro-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-(2-fluoroethoxy)benzamide?

The IUPAC name of 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide (CID 178174623) is 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide.

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

The canonical SMILES for 2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCF)c2F)OC1(CNC1CCC(C(=O)N2CCC(N3CCC(c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)CC3)C2)CC1)c1ccccc1.

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

The InChIKey is SNRVPWPHJUEJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56ClF5N8O6/c1-28-41-39(25-37(57)45(54)44(41)43-34(49(60)69)12-13-38(46(43)58)72-23-18-55)73-53(28,31-6-4-3-5-7-31)27-61-32-10-8-30(9-11-32)51(70)66-21-16-33(26-66)65-19-14-29(15-20-65)42-36(56)24-35-48(47(42)59)64(2)63-50(35)67-22-17-40(68)62-52(67)71/h3-7,12-13,24-25,28-30,32-33,61H,8-11,14-23,26-27H2,1-2H3,(H2,60,69)(H,62,68,71).

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

2-[5-chloro-2-[[[4-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-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-(2-fluoroethoxy)benzamide has a molecular weight of 1031.52 g/mol, XLogP of 8.36, 13 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)-5,7-difluoro-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-(2-fluoroethoxy)benzamide is sourced from PubChem (CID 178174623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).