N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C26H21FN4O4S — CID 122695963

IUPACN-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2cncc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
InChIInChI=1S/C26H21FN4O4S/c27-22-7-8-24-20(11-22)12-25(35-24)36(33,34)31-9-1-2-23(31)26(32)30-15-18-10-21(16-29-14-18)19-5-3-17(13-28)4-6-19/h3-8,10-12,14,16,23H,1-2,9,15H2,(H,30,32)
InChIKeyYUTGCZNYLKRKDA-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.98
Rot. Bonds6

About N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122695963) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122695963
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC NameN-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2cncc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
InChIInChI=1S/C26H21FN4O4S/c27-22-7-8-24-20(11-22)12-25(35-24)36(33,34)31-9-1-2-23(31)26(32)30-15-18-10-21(16-29-14-18)19-5-3-17(13-28)4-6-19/h3-8,10-12,14,16,23H,1-2,9,15H2,(H,30,32)
InChIKeyYUTGCZNYLKRKDA-UHFFFAOYSA-N
XLogP3.98
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122695963) is N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is N#Cc1ccc(-c2cncc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1.
What is the InChIKey of N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is YUTGCZNYLKRKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c27-22-7-8-24-20(11-22)12-25(35-24)36(33,34)31-9-1-2-23(31)26(32)30-15-18-10-21(16-29-14-18)19-5-3-17(13-28)4-6-19/h3-8,10-12,14,16,23H,1-2,9,15H2,(H,30,32).
What are the key properties of N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122695963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).