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

C50H57ClF2N8O6 — CID 178176183

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

2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178176183) has the molecular formula C50H57ClF2N8O6 and a molecular weight of 939.50 g/mol. Its IUPAC name is 2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]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-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178176183
• Molecular Formula: C50H57ClF2N8O6
• Molecular Weight: 939.50 g/mol
• Exact Mass: 938.41
• IUPAC Name: 2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]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(CNCCCN1CCC(N2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C50H57ClF2N8O6/c1-30-42-40(28-37(52)45(51)44(42)43-36(47(54)64)11-12-39(46(43)53)66-26-25-62)67-50(30,33-7-4-3-5-8-33)29-55-18-6-19-59-20-15-34(16-21-59)60-22-13-31(14-23-60)32-9-10-35-38(27-32)58(2)57-48(35)61-24-17-41(63)56-49(61)65/h3-5,7-12,27-28,30-31,34,55,62H,6,13-26,29H2,1-2H3,(H2,54,64)(H,56,63,65)
• InChIKey: QESBJWVGBOLQFD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.50
LogP ≤ 5	6.80
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-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]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-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178176183) is 2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]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-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]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-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]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(CNCCCN1CCC(N2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1)c1ccccc1.

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

The InChIKey is QESBJWVGBOLQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClF2N8O6/c1-30-42-40(28-37(52)45(51)44(42)43-36(47(54)64)11-12-39(46(43)53)66-26-25-62)67-50(30,33-7-4-3-5-8-33)29-55-18-6-19-59-20-15-34(16-21-59)60-22-13-31(14-23-60)32-9-10-35-38(27-32)58(2)57-48(35)61-24-17-41(63)56-49(61)65/h3-5,7-12,27-28,30-31,34,55,62H,6,13-26,29H2,1-2H3,(H2,54,64)(H,56,63,65).

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

2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 939.50 g/mol, XLogP of 6.80, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[3-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]piperidin-1-yl]propylamino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178176183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).