2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H24F2N6O5S — CID 87055320

IUPAC2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-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(-c3ccc4nnn(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIInChI=1S/C31H24F2N6O5S/c1-34-30(40)28-24-13-22(26(38(2)45(3,42)43)14-27(24)44-29(28)17-4-7-19(32)8-5-17)18-6-11-25-23(12-18)31(41)39(37-36-25)16-21-10-9-20(33)15-35-21/h4-15H,16H2,1-3H3,(H,34,40)
InChIKeyZVXVQIHRFHHKDO-UHFFFAOYSA-N
MW630.63 g/mol
LogP4.35
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055320) has the molecular formula C31H24F2N6O5S and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055320
Molecular FormulaC31H24F2N6O5S
Molecular Weight630.63 g/mol
Exact Mass630.15
IUPAC Name2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-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(-c3ccc4nnn(Cc5ccc(F)cn5)c(=O)c4c3)cc12
InChIInChI=1S/C31H24F2N6O5S/c1-34-30(40)28-24-13-22(26(38(2)45(3,42)43)14-27(24)44-29(28)17-4-7-19(32)8-5-17)18-6-11-25-23(12-18)31(41)39(37-36-25)16-21-10-9-20(33)15-35-21/h4-15H,16H2,1-3H3,(H,34,40)
InChIKeyZVXVQIHRFHHKDO-UHFFFAOYSA-N
XLogP4.35
TPSA140.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055320) is 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-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(-c3ccc4nnn(Cc5ccc(F)cn5)c(=O)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ZVXVQIHRFHHKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N6O5S/c1-34-30(40)28-24-13-22(26(38(2)45(3,42)43)14-27(24)44-29(28)17-4-7-19(32)8-5-17)18-6-11-25-23(12-18)31(41)39(37-36-25)16-21-10-9-20(33)15-35-21/h4-15H,16H2,1-3H3,(H,34,40).
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(5-fluoro-2-pyridinyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).