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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide

C32H22F4N6O4S — CID 78318099

IUPAC5-(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-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C32H22F4N6O4S/c1-37-31(43)28-19-11-18(21-8-9-22-29(40-21)25-12-17-20(33)5-4-6-23(17)42(25)15-39-22)24(41(2)47(3,44)45)13-26(19)46-30(28)16-7-10-27(38-14-16)32(34,35)36/h4-15H,1-3H3,(H,37,43)
InChIKeySRSMVQKNLGVRBJ-UHFFFAOYSA-N
MW662.63 g/mol
LogP6.42
Rot. Bonds5

About 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide

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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide (PubChem CID 78318099) has the molecular formula C32H22F4N6O4S and a molecular weight of 662.63 g/mol. Its IUPAC name is 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(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-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide
PubChem CID78318099
Molecular FormulaC32H22F4N6O4S
Molecular Weight662.63 g/mol
Exact Mass662.14
IUPAC Name5-(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-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C32H22F4N6O4S/c1-37-31(43)28-19-11-18(21-8-9-22-29(40-21)25-12-17-20(33)5-4-6-23(17)42(25)15-39-22)24(41(2)47(3,44)45)13-26(19)46-30(28)16-7-10-27(38-14-16)32(34,35)36/h4-15H,1-3H3,(H,37,43)
InChIKeySRSMVQKNLGVRBJ-UHFFFAOYSA-N
XLogP6.42
TPSA122.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide (CID 78318099) is 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C(F)(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide?
The InChIKey is SRSMVQKNLGVRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N6O4S/c1-37-31(43)28-19-11-18(21-8-9-22-29(40-21)25-12-17-20(33)5-4-6-23(17)42(25)15-39-22)24(41(2)47(3,44)45)13-26(19)46-30(28)16-7-10-27(38-14-16)32(34,35)36/h4-15H,1-3H3,(H,37,43).
What are the key properties of 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide?
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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide has a molecular weight of 662.63 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).