5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C38H32F4N6O4S — CID 118595557

IUPAC5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CCC(F)(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C38H32F4N6O4S/c1-20-8-9-21(26(40)14-20)36-34(37(49)43-2)24-15-23(30(17-32(24)52-36)46(3)53(4,50)51)27-10-11-28-35(45-27)31-16-22-25(39)6-5-7-29(22)48(31)33(44-28)18-47-13-12-38(41,42)19-47/h5-11,14-17H,12-13,18-19H2,1-4H3,(H,43,49)
InChIKeyZJBKCHKPRSPJHS-UHFFFAOYSA-N
MW744.77 g/mol
LogP7.30
Rot. Bonds7

About 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 118595557) has the molecular formula C38H32F4N6O4S and a molecular weight of 744.77 g/mol. Its IUPAC name is 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID118595557
Molecular FormulaC38H32F4N6O4S
Molecular Weight744.77 g/mol
Exact Mass744.21
IUPAC Name5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CCC(F)(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C38H32F4N6O4S/c1-20-8-9-21(26(40)14-20)36-34(37(49)43-2)24-15-23(30(17-32(24)52-36)46(3)53(4,50)51)27-10-11-28-35(45-27)31-16-22-25(39)6-5-7-29(22)48(31)33(44-28)18-47-13-12-38(41,42)19-47/h5-11,14-17H,12-13,18-19H2,1-4H3,(H,43,49)
InChIKeyZJBKCHKPRSPJHS-UHFFFAOYSA-N
XLogP7.30
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.77
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-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-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 118595557) is 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CCC(F)(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ZJBKCHKPRSPJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F4N6O4S/c1-20-8-9-21(26(40)14-20)36-34(37(49)43-2)24-15-23(30(17-32(24)52-36)46(3)53(4,50)51)27-10-11-28-35(45-27)31-16-22-25(39)6-5-7-29(22)48(31)33(44-28)18-47-13-12-38(41,42)19-47/h5-11,14-17H,12-13,18-19H2,1-4H3,(H,43,49).
What are the key properties of 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 744.77 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(3,3-difluoropyrrolidin-1-yl)methyl]-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118595557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).