2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H23F2N5O4S — CID 78318162

IUPAC2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)ncn3c5cccc(F)c5cc43)cc12
InChIInChI=1S/C32H23F2N5O4S/c1-35-32(40)30-22-11-20(27(38(2)44(3,41)42)14-29(22)43-31(30)17-7-9-18(33)10-8-17)24-12-21-25(15-36-24)37-16-39-26-6-4-5-23(34)19(26)13-28(21)39/h4-16H,1-3H3,(H,35,40)
InChIKeyISBBQHNBFDMGLW-UHFFFAOYSA-N
MW611.63 g/mol
LogP6.15
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78318162) has the molecular formula C32H23F2N5O4S and a molecular weight of 611.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID78318162
Molecular FormulaC32H23F2N5O4S
Molecular Weight611.63 g/mol
Exact Mass611.14
IUPAC Name2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)ncn3c5cccc(F)c5cc43)cc12
InChIInChI=1S/C32H23F2N5O4S/c1-35-32(40)30-22-11-20(27(38(2)44(3,41)42)14-29(22)43-31(30)17-7-9-18(33)10-8-17)24-12-21-25(15-36-24)37-16-39-26-6-4-5-23(34)19(26)13-28(21)39/h4-16H,1-3H3,(H,35,40)
InChIKeyISBBQHNBFDMGLW-UHFFFAOYSA-N
XLogP6.15
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(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-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78318162) is 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)ncn3c5cccc(F)c5cc43)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ISBBQHNBFDMGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O4S/c1-35-32(40)30-22-11-20(27(38(2)44(3,41)42)14-29(22)43-31(30)17-7-9-18(33)10-8-17)24-12-21-25(15-36-24)37-16-39-26-6-4-5-23(34)19(26)13-28(21)39/h4-16H,1-3H3,(H,35,40).
What are the key properties of 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 611.63 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).