2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C45H34FN5O8S — CID 123270740

IUPAC2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(-c6ccc(OC)c(-c7nc8ncccc8o7)c6)ccc5o4)c3)cc12
InChIInChI=1S/C45H34FN5O8S/c1-47-43(52)40-30-22-29(34(51(2)60(5,53)54)23-39(30)57-41(40)24-8-13-28(46)14-9-24)27-12-16-36(56-4)32(20-27)44-49-33-21-26(11-17-37(33)58-44)25-10-15-35(55-3)31(19-25)45-50-42-38(59-45)7-6-18-48-42/h6-23H,1-5H3,(H,47,52)
InChIKeyLWDYYILMMWCPQX-UHFFFAOYSA-N
MW823.86 g/mol
LogP9.36
Rot. Bonds10

About 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123270740) has the molecular formula C45H34FN5O8S and a molecular weight of 823.86 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID123270740
Molecular FormulaC45H34FN5O8S
Molecular Weight823.86 g/mol
Exact Mass823.21
IUPAC Name2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(-c6ccc(OC)c(-c7nc8ncccc8o7)c6)ccc5o4)c3)cc12
InChIInChI=1S/C45H34FN5O8S/c1-47-43(52)40-30-22-29(34(51(2)60(5,53)54)23-39(30)57-41(40)24-8-13-28(46)14-9-24)27-12-16-36(56-4)32(20-27)44-49-33-21-26(11-17-37(33)58-44)25-10-15-35(55-3)31(19-25)45-50-42-38(59-45)7-6-18-48-42/h6-23H,1-5H3,(H,47,52)
InChIKeyLWDYYILMMWCPQX-UHFFFAOYSA-N
XLogP9.36
TPSA163.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.86
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-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

Related Compounds

5-[3-(4-Fluoro-benzooxazol-2-yl)-4-methoxy-phenyl]-2-(4-fluoro-phenyl)-6-(methanesulfonyl-methyl-amino)-benzofuran-3-carboxylic acid methylamide
CID 67393771
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71509255
5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509399
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-10,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71530498
5-(14,15-difluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543673
5-(14-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509401
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71509542
5-(16-fluoro-8-oxa-3,5,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509543
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(9-methyl-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71509681
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71543428
5-(17-fluoro-8-oxa-3,5,12-triazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543442
2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(6H-pyrido[2,3-e]pyrido[3',2':4,5]pyrrolo[1,2-c][1,3]oxazin-2-yl)benzofuran-3-carboxamide
CID 71543464

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123270740) is 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-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(-c3ccc(OC)c(-c4nc5cc(-c6ccc(OC)c(-c7nc8ncccc8o7)c6)ccc5o4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is LWDYYILMMWCPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34FN5O8S/c1-47-43(52)40-30-22-29(34(51(2)60(5,53)54)23-39(30)57-41(40)24-8-13-28(46)14-9-24)27-12-16-36(56-4)32(20-27)44-49-33-21-26(11-17-37(33)58-44)25-10-15-35(55-3)31(19-25)45-50-42-38(59-45)7-6-18-48-42/h6-23H,1-5H3,(H,47,52).
What are the key properties of 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 823.86 g/mol, XLogP of 9.36, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-methoxy-3-[5-[4-methoxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123270740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).