2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C62H50F2N10O8S4 — CID 123461461

About 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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 123461461) has the molecular formula C62H50F2N10O8S4 and a molecular weight of 1229.41 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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: 123461461
• Molecular Formula: C62H50F2N10O8S4
• Molecular Weight: 1229.41 g/mol
• Exact Mass: 1228.27
• IUPAC Name: 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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: CCc1ncc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cc(-c7ncc(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11c(n%10)-c%10cc%12c(F)cccc%12n%10CC%11)cc9c8C(=O)NC)s7)cc6n4CC5)cc3c2C(=O)NC)s1
• InChI: InChI=1S/C62H50F2N10O8S4/c1-8-53-67-28-51(83-53)58-54(60(75)65-2)37-22-35(44(26-49(37)81-58)71(4)85(6,77)78)42-15-13-31-17-19-74-46-21-32(20-40(64)34(46)25-48(74)57(31)70-42)62-68-29-52(84-62)59-55(61(76)66-3)38-23-36(45(27-50(38)82-59)72(5)86(7,79)80)41-14-12-30-16-18-73-43-11-9-10-39(63)33(43)24-47(73)56(30)69-41/h9-15,20-29H,8,16-19H2,1-7H3,(H,65,75)(H,66,76)
• InChIKey: IAGZUJWVFZZDPI-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 220.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.41
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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 123461461) is 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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 CCc1ncc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cc(-c7ncc(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11c(n%10)-c%10cc%12c(F)cccc%12n%10CC%11)cc9c8C(=O)NC)s7)cc6n4CC5)cc3c2C(=O)NC)s1.

What is the InChIKey of 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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 IAGZUJWVFZZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50F2N10O8S4/c1-8-53-67-28-51(83-53)58-54(60(75)65-2)37-22-35(44(26-49(37)81-58)71(4)85(6,77)78)42-15-13-31-17-19-74-46-21-32(20-40(64)34(46)25-48(74)57(31)70-42)62-68-29-52(84-62)59-55(61(76)66-3)38-23-36(45(27-50(38)82-59)72(5)86(7,79)80)41-14-12-30-16-18-73-43-11-9-10-39(63)33(43)24-47(73)56(30)69-41/h9-15,20-29H,8,16-19H2,1-7H3,(H,65,75)(H,66,76).

What are the key properties of 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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 1229.41 g/mol, XLogP of 11.92, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(2-ethyl-1,3-thiazol-5-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1,3-thiazol-5-yl]-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 123461461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).