5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide

C34H27F4N5O7S — CID 76955657

IUPAC5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(OCC(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)O4)cc12
InChIInChI=1S/C34H27F4N5O7S/c1-39-33(45)30-20-11-19(22-8-9-26-31(41-22)25-12-18-21(35)5-4-6-23(18)43(25)29(15-44)49-26)24(42(2)51(3,46)47)13-27(20)50-32(30)17-7-10-28(40-14-17)48-16-34(36,37)38/h4-14,29,44H,15-16H2,1-3H3,(H,39,45)
InChIKeyQQDQNRRSPUACNU-UHFFFAOYSA-N
MW725.68 g/mol
LogP5.90
Rot. Bonds8

About 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide

5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide (PubChem CID 76955657) has the molecular formula C34H27F4N5O7S and a molecular weight of 725.68 g/mol. Its IUPAC name is 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide
PubChem CID76955657
Molecular FormulaC34H27F4N5O7S
Molecular Weight725.68 g/mol
Exact Mass725.16
IUPAC Name5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(OCC(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)O4)cc12
InChIInChI=1S/C34H27F4N5O7S/c1-39-33(45)30-20-11-19(22-8-9-26-31(41-22)25-12-18-21(35)5-4-6-23(18)43(25)29(15-44)49-26)24(42(2)51(3,46)47)13-27(20)50-32(30)17-7-10-28(40-14-17)48-16-34(36,37)38/h4-14,29,44H,15-16H2,1-3H3,(H,39,45)
InChIKeyQQDQNRRSPUACNU-UHFFFAOYSA-N
XLogP5.90
TPSA149.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide (CID 76955657) is 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(OCC(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CO)O4)cc12.
What is the InChIKey of 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide?
The InChIKey is QQDQNRRSPUACNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F4N5O7S/c1-39-33(45)30-20-11-19(22-8-9-26-31(41-22)25-12-18-21(35)5-4-6-23(18)43(25)29(15-44)49-26)24(42(2)51(3,46)47)13-27(20)50-32(30)17-7-10-28(40-14-17)48-16-34(36,37)38/h4-14,29,44H,15-16H2,1-3H3,(H,39,45).
What are the key properties of 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide?
5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide has a molecular weight of 725.68 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(hydroxymethyl)-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 76955657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).