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

C26H21FN4O4S — CID 122696042

IUPACN-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccnc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
InChIInChI=1S/C26H21FN4O4S/c27-21-7-8-24-20(12-21)14-25(35-24)36(33,34)31-11-1-2-23(31)26(32)30-16-22-13-19(9-10-29-22)18-5-3-17(15-28)4-6-18/h3-10,12-14,23H,1-2,11,16H2,(H,30,32)
InChIKeyXVUHSIGTBITHKI-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.98
Rot. Bonds6

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

N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122696042) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122696042
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC NameN-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccnc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
InChIInChI=1S/C26H21FN4O4S/c27-21-7-8-24-20(12-21)14-25(35-24)36(33,34)31-11-1-2-23(31)26(32)30-16-22-13-19(9-10-29-22)18-5-3-17(15-28)4-6-18/h3-10,12-14,23H,1-2,11,16H2,(H,30,32)
InChIKeyXVUHSIGTBITHKI-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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Related Compounds

N-[[5-(4-cyanophenyl)-3-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122695963
N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122695968
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685874
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686065
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122685772
(2S)-1-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686057
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122695955
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685704
1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 77193797
N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 75298525
(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685800

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122696042) is N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is N#Cc1ccc(-c2ccnc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1.
What is the InChIKey of N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is XVUHSIGTBITHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c27-21-7-8-24-20(12-21)14-25(35-24)36(33,34)31-11-1-2-23(31)26(32)30-16-22-13-19(9-10-29-22)18-5-3-17(15-28)4-6-18/h3-10,12-14,23H,1-2,11,16H2,(H,30,32).
What are the key properties of N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-[[4-(4-cyanophenyl)-2-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-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).