2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

C142H124BClF8N16O18S4 — CID 161140016

About 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 161140016) has the molecular formula C142H124BClF8N16O18S4 and a molecular weight of 2669.16 g/mol. Its IUPAC name is 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 161140016
• Molecular Formula: C142H124BClF8N16O18S4
• Molecular Weight: 2669.16 g/mol
• Exact Mass: 2666.78
• IUPAC Name: 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
• SMILES: CC1Cn2c(cc3c(F)cccc32)-c2cc(Cl)ncc21.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)C(C)Cn3c-4cc4c(F)cccc43)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)C(C)Cn3c-4cc4c(F)cccc43)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)C(C)Cn3c-4cc4c(F)cccc43)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/3C34H28F2N4O4S.C24H28BFN2O6S.C16H12ClFN2/c3*1-18-17-40-28-7-5-6-26(36)22(28)14-30(40)21-13-27(38-16-25(18)21)23-12-24-31(15-29(23)39(3)45(4,42)43)44-33(32(24)34(41)37-2)19-8-10-20(35)11-9-19;1-23(2)24(3,4)34-25(33-23)17-12-16-19(13-18(17)28(6)35(7,30)31)32-21(20(16)22(29)27-5)14-8-10-15(26)11-9-14;1-9-8-20-14-4-2-3-13(18)11(14)5-15(20)10-6-16(17)19-7-12(9)10/h3*5-16,18H,17H2,1-4H3,(H,37,41);8-13H,1-7H3,(H,27,29);2-7,9H,8H2,1H3
• InChIKey: UNHVTWMZKPOXHP-UHFFFAOYSA-N
• XLogP: 28.71
• TPSA: 408.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2669.16
LogP ≤ 5	28.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (CID 161140016) is 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is CC1Cn2c(cc3c(F)cccc32)-c2cc(Cl)ncc21.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)C(C)Cn3c-4cc4c(F)cccc43)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)C(C)Cn3c-4cc4c(F)cccc43)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)C(C)Cn3c-4cc4c(F)cccc43)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

The InChIKey is UNHVTWMZKPOXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H28F2N4O4S.C24H28BFN2O6S.C16H12ClFN2/c3*1-18-17-40-28-7-5-6-26(36)22(28)14-30(40)21-13-27(38-16-25(18)21)23-12-24-31(15-29(23)39(3)45(4,42)43)44-33(32(24)34(41)37-2)19-8-10-20(35)11-9-19;1-23(2)24(3,4)34-25(33-23)17-12-16-19(13-18(17)28(6)35(7,30)31)32-21(20(16)22(29)27-5)14-8-10-15(26)11-9-14;1-9-8-20-14-4-2-3-13(18)11(14)5-15(20)10-6-16(17)19-7-12(9)10/h3*5-16,18H,17H2,1-4H3,(H,37,41);8-13H,1-7H3,(H,27,29);2-7,9H,8H2,1H3.

What are the key properties of 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?

2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 2669.16 g/mol, XLogP of 28.71, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridine;tris(5-(11-fluoro-5-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide);2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 161140016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).