2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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

C54H59Cl3F2N8O7 — CID 178175315

About 2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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-[5,7-dichloro-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 178175315) has the molecular formula C54H59Cl3F2N8O7 and a molecular weight of 1076.47 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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-[5,7-dichloro-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: 178175315
• Molecular Formula: C54H59Cl3F2N8O7
• Molecular Weight: 1076.47 g/mol
• Exact Mass: 1074.35
• IUPAC Name: 2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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(c4c(Cl)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4Cl)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C54H59Cl3F2N8O7/c1-29-42-40(27-38(58)46(56)45(42)44-35(50(60)70)12-13-39(48(44)59)73-25-24-68)74-54(29,32-6-4-3-5-7-32)28-61-33-10-8-31(9-11-33)52(71)66-21-16-34(17-22-66)65-19-14-30(15-20-65)43-37(55)26-36-49(47(43)57)64(2)63-51(36)67-23-18-41(69)62-53(67)72/h3-7,12-13,26-27,29-31,33-34,61,68H,8-11,14-25,28H2,1-2H3,(H2,60,70)(H,62,69,72)
• InChIKey: YHDPGUFGNZBDPY-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.47
LogP ≤ 5	8.81
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-[5,7-dichloro-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-[5,7-dichloro-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 178175315) is 2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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-[5,7-dichloro-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-[5,7-dichloro-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(c4c(Cl)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4Cl)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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 YHDPGUFGNZBDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59Cl3F2N8O7/c1-29-42-40(27-38(58)46(56)45(42)44-35(50(60)70)12-13-39(48(44)59)73-25-24-68)74-54(29,32-6-4-3-5-7-32)28-61-33-10-8-31(9-11-33)52(71)66-21-16-34(17-22-66)65-19-14-30(15-20-65)43-37(55)26-36-49(47(43)57)64(2)63-51(36)67-23-18-41(69)62-53(67)72/h3-7,12-13,26-27,29-31,33-34,61,68H,8-11,14-25,28H2,1-2H3,(H2,60,70)(H,62,69,72).

What are the key properties of 2-[5-chloro-2-[[[4-[4-[4-[5,7-dichloro-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-[5,7-dichloro-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 1076.47 g/mol, XLogP of 8.81, 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-[5,7-dichloro-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 178175315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).