5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide

C60H43F3N14O8S2 — CID 123670537

IUPAC5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-n2cnc(Cc3cc(F)c4cc5c6nc(-c7cc8c(C(=O)NC)c(-c9ccc(F)cc9)oc8nc7N(C)S(C)(=O)=O)ccc6ncn5c4c3)n2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C60H43F3N14O8S2/c1-64-57(78)51-37-22-35(56(74(4)87(6,82)83)71-59(37)85-55(51)30-10-12-31(61)13-11-30)41-15-17-43-54(70-41)48-24-33-39(63)18-29(19-46(33)76(48)27-67-43)20-50-68-28-77(72-50)60-52(58(79)65-2)36-21-34(45(25-49(36)84-60)73(3)86(5,80)81)40-14-16-42-53(69-40)47-23-32-38(62)8-7-9-44(32)75(47)26-66-42/h7-19,21-28H,20H2,1-6H3,(H,64,78)(H,65,79)
InChIKeyCMXPQLUKRJZKOR-UHFFFAOYSA-N
MW1209.22 g/mol
LogP9.37
Rot. Bonds12

About 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide

5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 123670537) has the molecular formula C60H43F3N14O8S2 and a molecular weight of 1209.22 g/mol. Its IUPAC name is 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
PubChem CID123670537
Molecular FormulaC60H43F3N14O8S2
Molecular Weight1209.22 g/mol
Exact Mass1208.28
IUPAC Name5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-n2cnc(Cc3cc(F)c4cc5c6nc(-c7cc8c(C(=O)NC)c(-c9ccc(F)cc9)oc8nc7N(C)S(C)(=O)=O)ccc6ncn5c4c3)n2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C60H43F3N14O8S2/c1-64-57(78)51-37-22-35(56(74(4)87(6,82)83)71-59(37)85-55(51)30-10-12-31(61)13-11-30)41-15-17-43-54(70-41)48-24-33-39(63)18-29(19-46(33)76(48)27-67-43)20-50-68-28-77(72-50)60-52(58(79)65-2)36-21-34(45(25-49(36)84-60)73(3)86(5,80)81)40-14-16-42-53(69-40)47-23-32-38(62)8-7-9-44(32)75(47)26-66-42/h7-19,21-28H,20H2,1-6H3,(H,64,78)(H,65,79)
InChIKeyCMXPQLUKRJZKOR-UHFFFAOYSA-N
XLogP9.37
TPSA263.22 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.22
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide (CID 123670537) is 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-n2cnc(Cc3cc(F)c4cc5c6nc(-c7cc8c(C(=O)NC)c(-c9ccc(F)cc9)oc8nc7N(C)S(C)(=O)=O)ccc6ncn5c4c3)n2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is CMXPQLUKRJZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43F3N14O8S2/c1-64-57(78)51-37-22-35(56(74(4)87(6,82)83)71-59(37)85-55(51)30-10-12-31(61)13-11-30)41-15-17-43-54(70-41)48-24-33-39(63)18-29(19-46(33)76(48)27-67-43)20-50-68-28-77(72-50)60-52(58(79)65-2)36-21-34(45(25-49(36)84-60)73(3)86(5,80)81)40-14-16-42-53(69-40)47-23-32-38(62)8-7-9-44(32)75(47)26-66-42/h7-19,21-28H,20H2,1-6H3,(H,64,78)(H,65,79).
What are the key properties of 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide?
5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 1209.22 g/mol, XLogP of 9.37, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-13-[[1-[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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-yl]-1,2,4-triazol-3-yl]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123670537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).