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

C26H21F4N3O5S — CID 137146045

IUPAC1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H21F4N3O5S/c27-18-4-6-23-16(11-18)12-24(38-23)39(36,37)33-9-1-2-21(33)25(35)32-14-15-7-8-31-20(10-15)19-5-3-17(13-22(19)34)26(28,29)30/h3-8,10-13,21,34H,1-2,9,14H2,(H,32,35)
InChIKeyPMBAOAXGTAEKBC-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.83
Rot. Bonds6

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

1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 137146045) has the molecular formula C26H21F4N3O5S and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID137146045
Molecular FormulaC26H21F4N3O5S
Molecular Weight563.53 g/mol
Exact Mass563.11
IUPAC Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H21F4N3O5S/c27-18-4-6-23-16(11-18)12-24(38-23)39(36,37)33-9-1-2-21(33)25(35)32-14-15-7-8-31-20(10-15)19-5-3-17(13-22(19)34)26(28,29)30/h3-8,10-13,21,34H,1-2,9,14H2,(H,32,35)
InChIKeyPMBAOAXGTAEKBC-UHFFFAOYSA-N
XLogP4.83
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 133
CID 122696045
US10626112, Example 98
CID 122696046
US10626112, Example 331
CID 122685613
US10626112, Example 407
CID 122685615
US10626112, Example 212
CID 122685616

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 137146045) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2O)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PMBAOAXGTAEKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O5S/c27-18-4-6-23-16(11-18)12-24(38-23)39(36,37)33-9-1-2-21(33)25(35)32-14-15-7-8-31-20(10-15)19-5-3-17(13-22(19)34)26(28,29)30/h3-8,10-13,21,34H,1-2,9,14H2,(H,32,35).
What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137146045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).