6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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

C32H24F3N5O5S — CID 89435077

IUPAC6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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(CC(F)F)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C32H24F3N5O5S/c1-36-32(41)28-21-12-20(31-37-14-26-29(38-31)24-11-18-5-3-4-6-22(18)39(24)16-44-26)23(40(15-27(34)35)46(2,42)43)13-25(21)45-30(28)17-7-9-19(33)10-8-17/h3-14,27H,15-16H2,1-2H3,(H,36,41)
InChIKeyKAERNAYATDSSHP-UHFFFAOYSA-N
MW647.64 g/mol
LogP6.06
Rot. Bonds7

About 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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

6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 89435077) has the molecular formula C32H24F3N5O5S and a molecular weight of 647.64 g/mol. Its IUPAC name is 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 Name6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 CID89435077
Molecular FormulaC32H24F3N5O5S
Molecular Weight647.64 g/mol
Exact Mass647.15
IUPAC Name6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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(CC(F)F)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C32H24F3N5O5S/c1-36-32(41)28-21-12-20(31-37-14-26-29(38-31)24-11-18-5-3-4-6-22(18)39(24)16-44-26)23(40(15-27(34)35)46(2,42)43)13-25(21)45-30(28)17-7-9-19(33)10-8-17/h3-14,27H,15-16H2,1-2H3,(H,36,41)
InChIKeyKAERNAYATDSSHP-UHFFFAOYSA-N
XLogP6.06
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 89435077) is 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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(CC(F)F)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5ccccc5n3CO4)cc12.
What is the InChIKey of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 KAERNAYATDSSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5O5S/c1-36-32(41)28-21-12-20(31-37-14-26-29(38-31)24-11-18-5-3-4-6-22(18)39(24)16-44-26)23(40(15-27(34)35)46(2,42)43)13-25(21)45-30(28)17-7-9-19(33)10-8-17/h3-14,27H,15-16H2,1-2H3,(H,36,41).
What are the key properties of 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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?
6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 647.64 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-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 89435077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).