2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H28F2N4O5S — CID 86346180

IUPAC2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(Cc3ccc(F)cc3)CC4)cc12
InChIInChI=1S/C33H28F2N4O5S/c1-36-32(40)29-25-16-24(27(38(2)45(3,42)43)17-28(25)44-31(29)21-6-11-23(35)12-7-21)26-13-8-20-14-15-39(33(41)30(20)37-26)18-19-4-9-22(34)10-5-19/h4-13,16-17H,14-15,18H2,1-3H3,(H,36,40)
InChIKeyYWYUGJWEIJQUGR-UHFFFAOYSA-N
MW630.67 g/mol
LogP5.39
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 86346180) has the molecular formula C33H28F2N4O5S and a molecular weight of 630.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID86346180
Molecular FormulaC33H28F2N4O5S
Molecular Weight630.67 g/mol
Exact Mass630.17
IUPAC Name2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(Cc3ccc(F)cc3)CC4)cc12
InChIInChI=1S/C33H28F2N4O5S/c1-36-32(40)29-25-16-24(27(38(2)45(3,42)43)17-28(25)44-31(29)21-6-11-23(35)12-7-21)26-13-8-20-14-15-39(33(41)30(20)37-26)18-19-4-9-22(34)10-5-19/h4-13,16-17H,14-15,18H2,1-3H3,(H,36,40)
InChIKeyYWYUGJWEIJQUGR-UHFFFAOYSA-N
XLogP5.39
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 86346180) is 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(Cc3ccc(F)cc3)CC4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is YWYUGJWEIJQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O5S/c1-36-32(40)29-25-16-24(27(38(2)45(3,42)43)17-28(25)44-31(29)21-6-11-23(35)12-7-21)26-13-8-20-14-15-39(33(41)30(20)37-26)18-19-4-9-22(34)10-5-19/h4-13,16-17H,14-15,18H2,1-3H3,(H,36,40).
What are the key properties of 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 630.67 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[7-[(4-fluorophenyl)methyl]-8-oxo-5,6-dihydro-1,7-naphthyridin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86346180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).