1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide

C26H26FN5O4S — CID 122696050

IUPAC1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ncc(-c2ccc(F)c(CNC(=O)C3CCCN3S(=O)(=O)c3cc4ccccc4o3)c2)cn1
InChIInChI=1S/C26H26FN5O4S/c1-31(2)26-29-15-20(16-30-26)17-9-10-21(27)19(12-17)14-28-25(33)22-7-5-11-32(22)37(34,35)24-13-18-6-3-4-8-23(18)36-24/h3-4,6,8-10,12-13,15-16,22H,5,7,11,14H2,1-2H3,(H,28,33)
InChIKeyTXZLZAKPXUNOCZ-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.56
Rot. Bonds7

About 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide

1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696050) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696050
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ncc(-c2ccc(F)c(CNC(=O)C3CCCN3S(=O)(=O)c3cc4ccccc4o3)c2)cn1
InChIInChI=1S/C26H26FN5O4S/c1-31(2)26-29-15-20(16-30-26)17-9-10-21(27)19(12-17)14-28-25(33)22-7-5-11-32(22)37(34,35)24-13-18-6-3-4-8-23(18)36-24/h3-4,6,8-10,12-13,15-16,22H,5,7,11,14H2,1-2H3,(H,28,33)
InChIKeyTXZLZAKPXUNOCZ-UHFFFAOYSA-N
XLogP3.56
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide (CID 122696050) is 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide is CN(C)c1ncc(-c2ccc(F)c(CNC(=O)C3CCCN3S(=O)(=O)c3cc4ccccc4o3)c2)cn1.
What is the InChIKey of 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is TXZLZAKPXUNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-31(2)26-29-15-20(16-30-26)17-9-10-21(27)19(12-17)14-28-25(33)22-7-5-11-32(22)37(34,35)24-13-18-6-3-4-8-23(18)36-24/h3-4,6,8-10,12-13,15-16,22H,5,7,11,14H2,1-2H3,(H,28,33).
What are the key properties of 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide?
1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylsulfonyl)-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-fluorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).