(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H20F3N5O4S — CID 122685633

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H20F3N5O4S/c25-24(26,27)23-30-13-17(14-31-23)18-10-15(7-8-28-18)12-29-22(33)19-5-3-9-32(19)37(34,35)21-11-16-4-1-2-6-20(16)36-21/h1-2,4,6-8,10-11,13-14,19H,3,5,9,12H2,(H,29,33)/t19-/m0/s1
InChIKeyRNJHZIDUMWQRAU-IBGZPJMESA-N
MW531.52 g/mol
LogP3.77
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685633) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685633
Molecular FormulaC24H20F3N5O4S
Molecular Weight531.52 g/mol
Exact Mass531.12
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H20F3N5O4S/c25-24(26,27)23-30-13-17(14-31-23)18-10-15(7-8-28-18)12-29-22(33)19-5-3-9-32(19)37(34,35)21-11-16-4-1-2-6-20(16)36-21/h1-2,4,6-8,10-11,13-14,19H,3,5,9,12H2,(H,29,33)/t19-/m0/s1
InChIKeyRNJHZIDUMWQRAU-IBGZPJMESA-N
XLogP3.77
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-[[1-Benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717343
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 138
CID 137146045
3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 1244069

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122685633) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RNJHZIDUMWQRAU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c25-24(26,27)23-30-13-17(14-31-23)18-10-15(7-8-28-18)12-29-22(33)19-5-3-9-32(19)37(34,35)21-11-16-4-1-2-6-20(16)36-21/h1-2,4,6-8,10-11,13-14,19H,3,5,9,12H2,(H,29,33)/t19-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 531.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).