2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C65H48F3N11O8S2 — CID 123316711

About 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123316711) has the molecular formula C65H48F3N11O8S2 and a molecular weight of 1232.30 g/mol. Its IUPAC name is 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123316711
• Molecular Formula: C65H48F3N11O8S2
• Molecular Weight: 1232.30 g/mol
• Exact Mass: 1231.31
• IUPAC Name: 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(Cc3cc(F)c4cc5c6nc(-c7cc8c(C(=O)NC)c(-c9ccc(F)cc9C)oc8cc7N(C)S(C)(=O)=O)ccc6ncn5c4c3)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C65H48F3N11O8S2/c1-32-19-35(66)12-14-37(32)63-59(65(81)70-3)43-24-41(52(28-57(43)87-63)77(5)89(7,84)85)47-16-18-49-61(75-47)55-26-39-45(68)21-33(22-53(39)79(55)31-73-49)20-36-13-11-34(29-71-36)62-58(64(80)69-2)42-23-40(51(27-56(42)86-62)76(4)88(6,82)83)46-15-17-48-60(74-46)54-25-38-44(67)9-8-10-50(38)78(54)30-72-48/h8-19,21-31H,20H2,1-7H3,(H,69,80)(H,70,81)
• InChIKey: AQSZZUCRHANJBO-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 232.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.30
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123316711) is 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(Cc3cc(F)c4cc5c6nc(-c7cc8c(C(=O)NC)c(-c9ccc(F)cc9C)oc8cc7N(C)S(C)(=O)=O)ccc6ncn5c4c3)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is AQSZZUCRHANJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48F3N11O8S2/c1-32-19-35(66)12-14-37(32)63-59(65(81)70-3)43-24-41(52(28-57(43)87-63)77(5)89(7,84)85)47-16-18-49-61(75-47)55-26-39-45(68)21-33(22-53(39)79(55)31-73-49)20-36-13-11-34(29-71-36)62-58(64(80)69-2)42-23-40(51(27-56(42)86-62)76(4)88(6,82)83)46-15-17-48-60(74-46)54-25-38-44(67)9-8-10-50(38)78(54)30-72-48/h8-19,21-31H,20H2,1-7H3,(H,69,80)(H,70,81).

What are the key properties of 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 1232.30 g/mol, XLogP of 11.77, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123316711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).