2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C68H55ClF3N9O8S2 — CID 123901634

About 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123901634) has the molecular formula C68H55ClF3N9O8S2 and a molecular weight of 1282.82 g/mol. Its IUPAC name is 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123901634
• Molecular Formula: C68H55ClF3N9O8S2
• Molecular Weight: 1282.82 g/mol
• Exact Mass: 1281.33
• IUPAC Name: 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C(C)Cc3cc(F)c4cc5n(c4c3)CCc3ccc(-c4cc6c(C(=O)NC)c(-c7ccc(F)cc7Cl)oc6cc4N(C)S(C)(=O)=O)nc3-5)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
• InChI: InChI=1S/C68H55ClF3N9O8S2/c1-34(50-16-13-38(33-75-50)65-61(67(82)73-2)45-27-43(54(31-59(45)88-65)78(4)90(6,84)85)51-17-11-36-19-21-80-53-10-8-9-48(71)41(53)29-57(80)63(36)76-51)23-35-24-49(72)42-30-58-64-37(20-22-81(58)56(42)25-35)12-18-52(77-64)44-28-46-60(32-55(44)79(5)91(7,86)87)89-66(62(46)68(83)74-3)40-15-14-39(70)26-47(40)69/h8-18,24-34H,19-23H2,1-7H3,(H,73,82)(H,74,83)
• InChIKey: GAHANAOLNSAVGX-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 207.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.82
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123901634) is 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C(C)Cc3cc(F)c4cc5n(c4c3)CCc3ccc(-c4cc6c(C(=O)NC)c(-c7ccc(F)cc7Cl)oc6cc4N(C)S(C)(=O)=O)nc3-5)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12.

What is the InChIKey of 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is GAHANAOLNSAVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55ClF3N9O8S2/c1-34(50-16-13-38(33-75-50)65-61(67(82)73-2)45-27-43(54(31-59(45)88-65)78(4)90(6,84)85)51-17-11-36-19-21-80-53-10-8-9-48(71)41(53)29-57(80)63(36)76-51)23-35-24-49(72)42-30-58-64-37(20-22-81(58)56(42)25-35)12-18-52(77-64)44-28-46-60(32-55(44)79(5)91(7,86)87)89-66(62(46)68(83)74-3)40-15-14-39(70)26-47(40)69/h8-18,24-34H,19-23H2,1-7H3,(H,73,82)(H,74,83).

What are the key properties of 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 1282.82 g/mol, XLogP of 13.32, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[2-[2-(2-chloro-4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]propan-2-yl]-3-pyridinyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123901634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).