2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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

C63H46F2N12O10S2 — CID 123776146

IUPAC2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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
SMILESCNC(=O)c1c(-n2ccc(C)cc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cc(-c7ccn(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11ncn%12c%13cccc(F)c%13cc%12c%11n%10)cc9c8C(=O)NC)c(=O)c7)cc(F)c6cc5c4n3)cc12
InChIInChI=1S/C63H46F2N12O10S2/c1-31-15-17-74(54(78)19-31)62-56(60(80)66-2)38-23-37(47(27-52(38)86-62)72(4)88(6,82)83)43-12-14-45-59(71-43)51-26-35-41(65)20-33(21-49(35)77(51)30-69-45)32-16-18-75(55(79)22-32)63-57(61(81)67-3)39-24-36(48(28-53(39)87-63)73(5)89(7,84)85)42-11-13-44-58(70-42)50-25-34-40(64)9-8-10-46(34)76(50)29-68-44/h8-30H,1-7H3,(H,66,80)(H,67,81)
InChIKeyAZBKCDFCGRMIOR-UHFFFAOYSA-N
MW1233.26 g/mol
LogP9.28
Rot. Bonds11

About 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 123776146) has the molecular formula C63H46F2N12O10S2 and a molecular weight of 1233.26 g/mol. Its IUPAC name is 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 Name2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 CID123776146
Molecular FormulaC63H46F2N12O10S2
Molecular Weight1233.26 g/mol
Exact Mass1232.29
IUPAC Name2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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
SMILESCNC(=O)c1c(-n2ccc(C)cc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cc(-c7ccn(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11ncn%12c%13cccc(F)c%13cc%12c%11n%10)cc9c8C(=O)NC)c(=O)c7)cc(F)c6cc5c4n3)cc12
InChIInChI=1S/C63H46F2N12O10S2/c1-31-15-17-74(54(78)19-31)62-56(60(80)66-2)38-23-37(47(27-52(38)86-62)72(4)88(6,82)83)43-12-14-45-59(71-43)51-26-35-41(65)20-33(21-49(35)77(51)30-69-45)32-16-18-75(55(79)22-32)63-57(61(81)67-3)39-24-36(48(28-53(39)87-63)73(5)89(7,84)85)42-11-13-44-58(70-42)50-25-34-40(64)9-8-10-46(34)76(50)29-68-44/h8-30H,1-7H3,(H,66,80)(H,67,81)
InChIKeyAZBKCDFCGRMIOR-UHFFFAOYSA-N
XLogP9.28
TPSA263.62 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.26
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 123776146) is 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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(-n2ccc(C)cc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cc(-c7ccn(-c8oc9cc(N(C)S(C)(=O)=O)c(-c%10ccc%11ncn%12c%13cccc(F)c%13cc%12c%11n%10)cc9c8C(=O)NC)c(=O)c7)cc(F)c6cc5c4n3)cc12.
What is the InChIKey of 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 AZBKCDFCGRMIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46F2N12O10S2/c1-31-15-17-74(54(78)19-31)62-56(60(80)66-2)38-23-37(47(27-52(38)86-62)72(4)88(6,82)83)43-12-14-45-59(71-43)51-26-35-41(65)20-33(21-49(35)77(51)30-69-45)32-16-18-75(55(79)22-32)63-57(61(81)67-3)39-24-36(48(28-53(39)87-63)73(5)89(7,84)85)42-11-13-44-58(70-42)50-25-34-40(64)9-8-10-46(34)76(50)29-68-44/h8-30H,1-7H3,(H,66,80)(H,67,81).
What are the key properties of 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 1233.26 g/mol, XLogP of 9.28, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[15-fluoro-4-[3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-2-(4-methyl-2-oxo-1-pyridinyl)-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]-2-oxo-1-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 123776146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).