5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C36H33F2N7O5S — CID 146557743

IUPAC5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(N2C=CC(C)=CC2O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C36H33F2N7O5S/c1-19-10-11-44(32(46)12-19)36-33(35(47)39-2)23-13-22(28(15-30(23)50-36)42(3)51(4,48)49)25-8-9-26-34(41-25)29-14-21-24(38)6-5-7-27(21)45(29)31(40-26)18-43-16-20(37)17-43/h5-15,20,32,46H,16-18H2,1-4H3,(H,39,47)
InChIKeyHEPMUVKNRLIRBA-UHFFFAOYSA-N
MW713.77 g/mol
LogP5.10
Rot. Bonds7

About 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 146557743) has the molecular formula C36H33F2N7O5S and a molecular weight of 713.77 g/mol. Its IUPAC name is 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID146557743
Molecular FormulaC36H33F2N7O5S
Molecular Weight713.77 g/mol
Exact Mass713.22
IUPAC Name5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(N2C=CC(C)=CC2O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C36H33F2N7O5S/c1-19-10-11-44(32(46)12-19)36-33(35(47)39-2)23-13-22(28(15-30(23)50-36)42(3)51(4,48)49)25-8-9-26-34(41-25)29-14-21-24(38)6-5-7-27(21)45(29)31(40-26)18-43-16-20(37)17-43/h5-15,20,32,46H,16-18H2,1-4H3,(H,39,47)
InChIKeyHEPMUVKNRLIRBA-UHFFFAOYSA-N
XLogP5.10
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-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 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 146557743) is 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(N2C=CC(C)=CC2O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is HEPMUVKNRLIRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N7O5S/c1-19-10-11-44(32(46)12-19)36-33(35(47)39-2)23-13-22(28(15-30(23)50-36)42(3)51(4,48)49)25-8-9-26-34(41-25)29-14-21-24(38)6-5-7-27(21)45(29)31(40-26)18-43-16-20(37)17-43/h5-15,20,32,46H,16-18H2,1-4H3,(H,39,47).
What are the key properties of 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 713.77 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-[(3-fluoroazetidin-1-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-(2-hydroxy-4-methyl-2H-pyridin-1-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 146557743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).