2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C35H32F2N8O4S — CID 78318463

IUPAC2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCCn1cc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5nc(CN6CC(F)C6)n6c7cccc(F)c7cc6c5n4)cc3c2C(=O)NC)cn1
InChIInChI=1S/C35H32F2N8O4S/c1-5-44-15-19(14-39-44)34-32(35(46)38-2)23-11-22(28(13-30(23)49-34)42(3)50(4,47)48)25-9-10-26-33(41-25)29-12-21-24(37)7-6-8-27(21)45(29)31(40-26)18-43-16-20(36)17-43/h6-15,20H,5,16-18H2,1-4H3,(H,38,46)
InChIKeyXYMJVWMVONHFSY-UHFFFAOYSA-N
MW698.76 g/mol
LogP5.38
Rot. Bonds8

About 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78318463) has the molecular formula C35H32F2N8O4S and a molecular weight of 698.76 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID78318463
Molecular FormulaC35H32F2N8O4S
Molecular Weight698.76 g/mol
Exact Mass698.22
IUPAC Name2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCCn1cc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5nc(CN6CC(F)C6)n6c7cccc(F)c7cc6c5n4)cc3c2C(=O)NC)cn1
InChIInChI=1S/C35H32F2N8O4S/c1-5-44-15-19(14-39-44)34-32(35(46)38-2)23-11-22(28(13-30(23)49-34)42(3)50(4,47)48)25-9-10-26-33(41-25)29-12-21-24(37)7-6-8-27(21)45(29)31(40-26)18-43-16-20(36)17-43/h6-15,20H,5,16-18H2,1-4H3,(H,38,46)
InChIKeyXYMJVWMVONHFSY-UHFFFAOYSA-N
XLogP5.38
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(1-ethylpyrazol-4-yl)-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]-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-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78318463) is 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CCn1cc(-c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5nc(CN6CC(F)C6)n6c7cccc(F)c7cc6c5n4)cc3c2C(=O)NC)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is XYMJVWMVONHFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8O4S/c1-5-44-15-19(14-39-44)34-32(35(46)38-2)23-11-22(28(13-30(23)49-34)42(3)50(4,47)48)25-9-10-26-33(41-25)29-12-21-24(37)7-6-8-27(21)45(29)31(40-26)18-43-16-20(36)17-43/h6-15,20H,5,16-18H2,1-4H3,(H,38,46).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 698.76 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).