2-(2,4-difluorophenyl)-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

C32H22F3N5O4S — CID 78318163

IUPAC2-(2,4-difluorophenyl)-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)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)ncn3c5cccc(F)c5cc43)cc12
InChIInChI=1S/C32H22F3N5O4S/c1-36-32(41)30-21-10-19(24-11-20-25(14-37-24)38-15-40-26-6-4-5-22(34)18(26)12-28(20)40)27(39(2)45(3,42)43)13-29(21)44-31(30)17-8-7-16(33)9-23(17)35/h4-15H,1-3H3,(H,36,41)
InChIKeyUNCOCLBMVNPGDF-UHFFFAOYSA-N
MW629.62 g/mol
LogP6.29
Rot. Bonds5

About 2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 78318163) has the molecular formula C32H22F3N5O4S and a molecular weight of 629.62 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 CID78318163
Molecular FormulaC32H22F3N5O4S
Molecular Weight629.62 g/mol
Exact Mass629.13
IUPAC Name2-(2,4-difluorophenyl)-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)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)ncn3c5cccc(F)c5cc43)cc12
InChIInChI=1S/C32H22F3N5O4S/c1-36-32(41)30-21-10-19(24-11-20-25(14-37-24)38-15-40-26-6-4-5-22(34)18(26)12-28(20)40)27(39(2)45(3,42)43)13-29(21)44-31(30)17-8-7-16(33)9-23(17)35/h4-15H,1-3H3,(H,36,41)
InChIKeyUNCOCLBMVNPGDF-UHFFFAOYSA-N
XLogP6.29
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 78318163) is 2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)ncn3c5cccc(F)c5cc43)cc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-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 UNCOCLBMVNPGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N5O4S/c1-36-32(41)30-21-10-19(24-11-20-25(14-37-24)38-15-40-26-6-4-5-22(34)18(26)12-28(20)40)27(39(2)45(3,42)43)13-29(21)44-31(30)17-8-7-16(33)9-23(17)35/h4-15H,1-3H3,(H,36,41).
What are the key properties of 2-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 629.62 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-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 78318163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).