2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide

C33H25F2N5O4S — CID 118595543

IUPAC2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C33H25F2N5O4S/c1-17-8-9-18(23(35)12-17)32-30(33(41)36-2)21-13-20(27(15-29(21)44-32)39(3)45(4,42)43)24-10-11-25-31(38-24)28-14-19-22(34)6-5-7-26(19)40(28)16-37-25/h5-16H,1-4H3,(H,36,41)
InChIKeyOLBNAWPZDCSOSU-UHFFFAOYSA-N
MW625.66 g/mol
LogP6.46
Rot. Bonds5

About 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide

2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide (PubChem CID 118595543) has the molecular formula C33H25F2N5O4S and a molecular weight of 625.66 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide
PubChem CID118595543
Molecular FormulaC33H25F2N5O4S
Molecular Weight625.66 g/mol
Exact Mass625.16
IUPAC Name2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C33H25F2N5O4S/c1-17-8-9-18(23(35)12-17)32-30(33(41)36-2)21-13-20(27(15-29(21)44-32)39(3)45(4,42)43)24-10-11-25-31(38-24)28-14-19-22(34)6-5-7-26(19)40(28)16-37-25/h5-16H,1-4H3,(H,36,41)
InChIKeyOLBNAWPZDCSOSU-UHFFFAOYSA-N
XLogP6.46
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

methyl 5-(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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate
CID 90333750
2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-5-(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]-1-benzofuran-3-carboxamide
CID 123316711
5-[15-fluoro-9-[(3-fluoroazetidin-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-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 118595551
5-[9-[(3,3-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]-2-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 118595557
5-[15-fluoro-9-[(4-fluoro-4-isocyanopiperidin-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-(2-fluoro-4-methylphenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 158761517
2-(2-fluoro-4-methylphenyl)-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 118595639
4-chloro-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-octaene;methyl 5-(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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate;methyl 3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylate
CID 159892349
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-[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-[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-[[(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
2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341100

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide (CID 118595543) is 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide?
The InChIKey is OLBNAWPZDCSOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N5O4S/c1-17-8-9-18(23(35)12-17)32-30(33(41)36-2)21-13-20(27(15-29(21)44-32)39(3)45(4,42)43)24-10-11-25-31(38-24)28-14-19-22(34)6-5-7-26(19)40(28)16-37-25/h5-16H,1-4H3,(H,36,41).
What are the key properties of 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide?
2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide has a molecular weight of 625.66 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-5-(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]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118595543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).