2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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

C33H27F2N5O5S — CID 89435078

IUPAC2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-36-33(41)29-23-15-22(32-37-17-28-30(38-32)26-14-20-6-3-4-7-24(20)39(26)18-44-28)25(40(13-5-12-34)46(2,42)43)16-27(23)45-31(29)19-8-10-21(35)11-9-19/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3,(H,36,41)
InChIKeyXPJONBFWVHNSLU-UHFFFAOYSA-N
MW643.67 g/mol
LogP6.15
Rot. Bonds8

About 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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

2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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 (PubChem CID 89435078) has the molecular formula C33H27F2N5O5S and a molecular weight of 643.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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
PubChem CID89435078
Molecular FormulaC33H27F2N5O5S
Molecular Weight643.67 g/mol
Exact Mass643.17
IUPAC Name2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-36-33(41)29-23-15-22(32-37-17-28-30(38-32)26-14-20-6-3-4-7-24(20)39(26)18-44-28)25(40(13-5-12-34)46(2,42)43)16-27(23)45-31(29)19-8-10-21(35)11-9-19/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3,(H,36,41)
InChIKeyXPJONBFWVHNSLU-UHFFFAOYSA-N
XLogP6.15
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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?
The IUPAC name of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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 89435078) is 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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?
The canonical SMILES for 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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?
The InChIKey is XPJONBFWVHNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O5S/c1-36-33(41)29-23-15-22(32-37-17-28-30(38-32)26-14-20-6-3-4-7-24(20)39(26)18-44-28)25(40(13-5-12-34)46(2,42)43)16-27(23)45-31(29)19-8-10-21(35)11-9-19/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3,(H,36,41).
What are the key properties of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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?
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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 has a molecular weight of 643.67 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-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 is sourced from PubChem (CID 89435078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).