2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H26FN5O5S2 — CID 71295685

IUPAC2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-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(-c3cc(-c4cc5ccccc5[nH]4)nc(S(C)=O)n3)cc12
InChIInChI=1S/C31H26FN5O5S2/c1-33-30(38)28-21-14-20(23-15-25(36-31(35-23)43(3)39)24-13-18-7-5-6-8-22(18)34-24)26(37(2)44(4,40)41)16-27(21)42-29(28)17-9-11-19(32)12-10-17/h5-16,34H,1-4H3,(H,33,38)
InChIKeySHQCHISAAPVRKF-UHFFFAOYSA-N
MW631.71 g/mol
LogP5.34
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71295685) has the molecular formula C31H26FN5O5S2 and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71295685
Molecular FormulaC31H26FN5O5S2
Molecular Weight631.71 g/mol
Exact Mass631.14
IUPAC Name2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-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(-c3cc(-c4cc5ccccc5[nH]4)nc(S(C)=O)n3)cc12
InChIInChI=1S/C31H26FN5O5S2/c1-33-30(38)28-21-14-20(23-15-25(36-31(35-23)43(3)39)24-13-18-7-5-6-8-22(18)34-24)26(37(2)44(4,40)41)16-27(21)42-29(28)17-9-11-19(32)12-10-17/h5-16,34H,1-4H3,(H,33,38)
InChIKeySHQCHISAAPVRKF-UHFFFAOYSA-N
XLogP5.34
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71295685) is 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-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(-c3cc(-c4cc5ccccc5[nH]4)nc(S(C)=O)n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is SHQCHISAAPVRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O5S2/c1-33-30(38)28-21-14-20(23-15-25(36-31(35-23)43(3)39)24-13-18-7-5-6-8-22(18)34-24)26(37(2)44(4,40)41)16-27(21)42-29(28)17-9-11-19(32)12-10-17/h5-16,34H,1-4H3,(H,33,38).
What are the key properties of 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 631.71 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfinylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71295685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).