5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H27F2N5O5S — CID 78318947

IUPAC5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CCO)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C34H27F2N5O5S/c1-37-34(43)31-22-15-21(27(40(2)47(3,44)45)17-29(22)46-33(31)18-7-9-19(35)10-8-18)24-11-12-25-32(39-24)28-16-20-23(36)5-4-6-26(20)41(28)30(38-25)13-14-42/h4-12,15-17,42H,13-14H2,1-3H3,(H,37,43)
InChIKeyQBTZEUVEMFZEAF-UHFFFAOYSA-N
MW655.68 g/mol
LogP5.68
Rot. Bonds7

About 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 78318947) has the molecular formula C34H27F2N5O5S and a molecular weight of 655.68 g/mol. Its IUPAC name is 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID78318947
Molecular FormulaC34H27F2N5O5S
Molecular Weight655.68 g/mol
Exact Mass655.17
IUPAC Name5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CCO)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C34H27F2N5O5S/c1-37-34(43)31-22-15-21(27(40(2)47(3,44)45)17-29(22)46-33(31)18-7-9-19(35)10-8-18)24-11-12-25-32(39-24)28-16-20-23(36)5-4-6-26(20)41(28)30(38-25)13-14-42/h4-12,15-17,42H,13-14H2,1-3H3,(H,37,43)
InChIKeyQBTZEUVEMFZEAF-UHFFFAOYSA-N
XLogP5.68
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-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-[15-fluoro-9-(methylsulfonylmethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86303086
5-[9-[[ethyl(methyl)amino]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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 144679801
5-(15-fluoro-9-methyl-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318881
5-[9-[(4,4-difluoropiperidin-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318270
5-[9-[(3,5-dimethylmorpholin-4-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123290213
5-[15-fluoro-9-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 118595523
5-[15-fluoro-9-(1,2,4-triazol-1-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]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 118595619
5-[9-[[(3S,4S)-3,4-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 118595600
5-[15-fluoro-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341103
5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 162013977
5-[12,15-difluoro-9-[2-(3-fluoroazetidin-1-yl)ethyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318813
5-[15-cyano-9-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 118595528

Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 78318947) is 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-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(-c3ccc4nc(CCO)n5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is QBTZEUVEMFZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N5O5S/c1-37-34(43)31-22-15-21(27(40(2)47(3,44)45)17-29(22)46-33(31)18-7-9-19(35)10-8-18)24-11-12-25-32(39-24)28-16-20-23(36)5-4-6-26(20)41(28)30(38-25)13-14-42/h4-12,15-17,42H,13-14H2,1-3H3,(H,37,43).
What are the key properties of 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 655.68 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(2-hydroxyethyl)-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-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).