2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide

C31H24FN5O5S — CID 71543480

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3[nH]c5ncccc5c3CO4)cc12
InChIInChI=1S/C31H24FN5O5S/c1-33-31(38)26-20-13-19(22-10-11-24-28(35-22)27-21(15-41-24)18-5-4-12-34-30(18)36-27)23(37(2)43(3,39)40)14-25(20)42-29(26)16-6-8-17(32)9-7-16/h4-14H,15H2,1-3H3,(H,33,38)(H,34,36)
InChIKeyOZVHEHDGSAWQQG-UHFFFAOYSA-N
MW597.63 g/mol
LogP5.49
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 71543480) has the molecular formula C31H24FN5O5S and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID71543480
Molecular FormulaC31H24FN5O5S
Molecular Weight597.63 g/mol
Exact Mass597.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3[nH]c5ncccc5c3CO4)cc12
InChIInChI=1S/C31H24FN5O5S/c1-33-31(38)26-20-13-19(22-10-11-24-28(35-22)27-21(15-41-24)18-5-4-12-34-30(18)36-27)23(37(2)43(3,39)40)14-25(20)42-29(26)16-6-8-17(32)9-7-16/h4-14H,15H2,1-3H3,(H,33,38)(H,34,36)
InChIKeyOZVHEHDGSAWQQG-UHFFFAOYSA-N
XLogP5.49
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435031
5-(14,15-difluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543671
2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509848
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[6-oxo-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-4,5-dihydro-1H-pyridazin-3-yl]-1-benzofuran-3-carboxamide
CID 123151852
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435018
5-[6-(3-amino-1-benzothiophen-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89436552
5-[6-(4-fluoro-1H-indol-2-yl)-5-(4-hydroxybutyl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90333427
2-(4-fluorophenyl)-N,5-dimethyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89435876
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
5-[6-(4-cyano-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-methoxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509134
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide
CID 144548571
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 118886602

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 71543480) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3[nH]c5ncccc5c3CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is OZVHEHDGSAWQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O5S/c1-33-31(38)26-20-13-19(22-10-11-24-28(35-22)27-21(15-41-24)18-5-4-12-34-30(18)36-27)23(37(2)43(3,39)40)14-25(20)42-29(26)16-6-8-17(32)9-7-16/h4-14H,15H2,1-3H3,(H,33,38)(H,34,36).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).