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

C31H26FN5O4S2 — CID 71295536

IUPAC2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-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(SC)n3)cc12
InChIInChI=1S/C31H26FN5O4S2/c1-33-30(38)28-21-14-20(23-15-25(36-31(35-23)42-3)24-13-18-7-5-6-8-22(18)34-24)26(37(2)43(4,39)40)16-27(21)41-29(28)17-9-11-19(32)12-10-17/h5-16,34H,1-4H3,(H,33,38)
InChIKeyPTVYUEXETKRHTI-UHFFFAOYSA-N
MW615.71 g/mol
LogP6.32
Rot. Bonds7

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

2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71295536) has the molecular formula C31H26FN5O4S2 and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71295536
Molecular FormulaC31H26FN5O4S2
Molecular Weight615.71 g/mol
Exact Mass615.14
IUPAC Name2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-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(SC)n3)cc12
InChIInChI=1S/C31H26FN5O4S2/c1-33-30(38)28-21-14-20(23-15-25(36-31(35-23)42-3)24-13-18-7-5-6-8-22(18)34-24)26(37(2)43(4,39)40)16-27(21)41-29(28)17-9-11-19(32)12-10-17/h5-16,34H,1-4H3,(H,33,38)
InChIKeyPTVYUEXETKRHTI-UHFFFAOYSA-N
XLogP6.32
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.32
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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71295536) is 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-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-methylsulfanylpyrimidin-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(SC)n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is PTVYUEXETKRHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4S2/c1-33-30(38)28-21-14-20(23-15-25(36-31(35-23)42-3)24-13-18-7-5-6-8-22(18)34-24)26(37(2)43(4,39)40)16-27(21)41-29(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-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-2-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 615.71 g/mol, XLogP of 6.32, 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-methylsulfanylpyrimidin-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71295536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).