2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C54H60F4N8O7 — CID 178174636

About 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174636) has the molecular formula C54H60F4N8O7 and a molecular weight of 1009.11 g/mol. Its IUPAC name is 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174636
• Molecular Formula: C54H60F4N8O7
• Molecular Weight: 1009.11 g/mol
• Exact Mass: 1008.45
• IUPAC Name: 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: Cc1c(F)cc2c(c1-c1c(C(N)=O)ccc(OCCO)c1F)C(C)C(CNC1CCC(C(=O)N3CCC(N4CCC(c5c(F)cc6c(N7CCC(=O)NC7=O)nn(C)c6c5F)CC4)C3)CC1)(c1ccccc1)O2
• InChI: InChI=1S/C54H60F4N8O7/c1-29-38(55)26-41-44(43(29)46-36(50(59)69)13-14-40(47(46)57)72-24-23-67)30(2)54(73-41,33-7-5-4-6-8-33)28-60-34-11-9-32(10-12-34)52(70)65-21-17-35(27-65)64-19-15-31(16-20-64)45-39(56)25-37-49(48(45)58)63(3)62-51(37)66-22-18-42(68)61-53(66)71/h4-8,13-14,25-26,30-32,34-35,60,67H,9-12,15-24,27-28H2,1-3H3,(H2,59,69)(H,61,68,71)
• InChIKey: IIEYVXASQWPQLN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.11
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174636) is 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is Cc1c(F)cc2c(c1-c1c(C(N)=O)ccc(OCCO)c1F)C(C)C(CNC1CCC(C(=O)N3CCC(N4CCC(c5c(F)cc6c(N7CCC(=O)NC7=O)nn(C)c6c5F)CC4)C3)CC1)(c1ccccc1)O2.

What is the InChIKey of 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is IIEYVXASQWPQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F4N8O7/c1-29-38(55)26-41-44(43(29)46-36(50(59)69)13-14-40(47(46)57)72-24-23-67)30(2)54(73-41,33-7-5-4-6-8-33)28-60-34-11-9-32(10-12-34)52(70)65-21-17-35(27-65)64-19-15-31(16-20-64)45-39(56)25-37-49(48(45)58)63(3)62-51(37)66-22-18-42(68)61-53(66)71/h4-8,13-14,25-26,30-32,34-35,60,67H,9-12,15-24,27-28H2,1-3H3,(H2,59,69)(H,61,68,71).

What are the key properties of 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1009.11 g/mol, XLogP of 7.04, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-3,5-dimethyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).