2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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

C38H31F3N6O5S — CID 90341099

IUPAC2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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
SMILESCNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C38H31F3N6O5S/c1-42-38(48)35-25-13-24(31(45(2)53(3,49)50)15-33(25)52-37(35)22-8-7-19(39)11-27(22)41)28-9-10-29-36(44-28)32-14-23-26(40)5-4-6-30(23)47(32)34(43-29)17-46-16-21-12-20(46)18-51-21/h4-11,13-15,20-21H,12,16-18H2,1-3H3,(H,42,48)
InChIKeyYLUHFFLIKMDDIQ-UHFFFAOYSA-N
MW740.76 g/mol
LogP6.26
Rot. Bonds7

About 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 90341099) has the molecular formula C38H31F3N6O5S and a molecular weight of 740.76 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 CID90341099
Molecular FormulaC38H31F3N6O5S
Molecular Weight740.76 g/mol
Exact Mass740.20
IUPAC Name2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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
SMILESCNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C38H31F3N6O5S/c1-42-38(48)35-25-13-24(31(45(2)53(3,49)50)15-33(25)52-37(35)22-8-7-19(39)11-27(22)41)28-9-10-29-36(44-28)32-14-23-26(40)5-4-6-30(23)47(32)34(43-29)17-46-16-21-12-20(46)18-51-21/h4-11,13-15,20-21H,12,16-18H2,1-3H3,(H,42,48)
InChIKeyYLUHFFLIKMDDIQ-UHFFFAOYSA-N
XLogP6.26
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 90341099) is 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC6CC5CO6)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 YLUHFFLIKMDDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N6O5S/c1-42-38(48)35-25-13-24(31(45(2)53(3,49)50)15-33(25)52-37(35)22-8-7-19(39)11-27(22)41)28-9-10-29-36(44-28)32-14-23-26(40)5-4-6-30(23)47(32)34(43-29)17-46-16-21-12-20(46)18-51-21/h4-11,13-15,20-21H,12,16-18H2,1-3H3,(H,42,48).
What are the key properties of 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 740.76 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-5-[15-fluoro-9-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-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 90341099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).