2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C54H60Cl2F2N8O7 — CID 178174913

About 2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174913) has the molecular formula C54H60Cl2F2N8O7 and a molecular weight of 1042.02 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174913
• Molecular Formula: C54H60Cl2F2N8O7
• Molecular Weight: 1042.02 g/mol
• Exact Mass: 1040.39
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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(C(=O)N2CCC(N3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4Cl)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C54H60Cl2F2N8O7/c1-30-43-41(28-39(57)47(56)45(43)44-37(50(59)69)14-15-40(48(44)58)72-27-26-67)73-54(30,33-6-4-3-5-7-33)29-60-34-10-8-32(9-11-34)52(70)65-23-18-35(19-24-65)64-21-16-31(17-22-64)36-12-13-38-49(46(36)55)63(2)62-51(38)66-25-20-42(68)61-53(66)71/h3-7,12-15,28,30-32,34-35,60,67H,8-11,16-27,29H2,1-2H3,(H2,59,69)(H,61,68,71)
• InChIKey: XZLPESGWVWOXMN-UHFFFAOYSA-N
• XLogP: 8.15
• 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	1042.02
LogP ≤ 5	8.15
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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174913) is 2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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(C(=O)N2CCC(N3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4Cl)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is XZLPESGWVWOXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60Cl2F2N8O7/c1-30-43-41(28-39(57)47(56)45(43)44-37(50(59)69)14-15-40(48(44)58)72-27-26-67)73-54(30,33-6-4-3-5-7-33)29-60-34-10-8-32(9-11-34)52(70)65-23-18-35(19-24-65)64-21-16-31(17-22-64)36-12-13-38-49(46(36)55)63(2)62-51(38)66-25-20-42(68)61-53(66)71/h3-7,12-15,28,30-32,34-35,60,67H,8-11,16-27,29H2,1-2H3,(H2,59,69)(H,61,68,71).

What are the key properties of 2-[5-chloro-2-[[[4-[4-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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 1042.02 g/mol, XLogP of 8.15, 13 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-[4-[7-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidine-1-carbonyl]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 178174913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).