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

C52H59ClF2N8O7 — CID 178174851

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

2-[5-chloro-2-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174851) has the molecular formula C52H59ClF2N8O7 and a molecular weight of 981.54 g/mol. Its IUPAC name is 2-[5-chloro-2-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]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-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174851
• Molecular Formula: C52H59ClF2N8O7
• Molecular Weight: 981.54 g/mol
• Exact Mass: 980.42
• IUPAC Name: 2-[5-chloro-2-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]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(CNCCCCC(=O)N1CCC(N2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C52H59ClF2N8O7/c1-31-44-41(29-38(54)47(53)46(44)45-37(49(56)67)13-14-40(48(45)55)69-27-26-64)70-52(31,34-8-4-3-5-9-34)30-57-20-7-6-10-43(66)62-23-17-35(18-24-62)61-21-15-32(16-22-61)33-11-12-36-39(28-33)60(2)59-50(36)63-25-19-42(65)58-51(63)68/h3-5,8-9,11-14,28-29,31-32,35,57,64H,6-7,10,15-27,30H2,1-2H3,(H2,56,67)(H,58,65,68)
• InChIKey: ADFYTDYURHBQSS-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.54
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]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-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174851) is 2-[5-chloro-2-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]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-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]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-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]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(CNCCCCC(=O)N1CCC(N2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1)c1ccccc1.

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

The InChIKey is ADFYTDYURHBQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59ClF2N8O7/c1-31-44-41(29-38(54)47(53)46(44)45-37(49(56)67)13-14-40(48(45)55)69-27-26-64)70-52(31,34-8-4-3-5-9-34)30-57-20-7-6-10-43(66)62-23-17-35(18-24-62)61-21-15-32(16-22-61)33-11-12-36-39(28-33)60(2)59-50(36)63-25-19-42(65)58-51(63)68/h3-5,8-9,11-14,28-29,31-32,35,57,64H,6-7,10,15-27,30H2,1-2H3,(H2,56,67)(H,58,65,68).

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

2-[5-chloro-2-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 981.54 g/mol, XLogP of 7.11, 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-[[[5-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]-5-oxopentyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).