(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C26H25F3N6O4S — CID 122685930

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C26H25F3N6O4S/c1-34(2)25-32-18(13-19(33-25)17-9-10-22(30-14-17)26(27,28)29)15-31-24(36)20-7-5-11-35(20)40(37,38)23-12-16-6-3-4-8-21(16)39-23/h3-4,6,8-10,12-14,20H,5,7,11,15H2,1-2H3,(H,31,36)/t20-/m0/s1
InChIKeyHVPRDKJCAQYBSW-FQEVSTJZSA-N
MW574.59 g/mol
LogP3.84
Rot. Bonds7

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685930) has the molecular formula C26H25F3N6O4S and a molecular weight of 574.59 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685930
Molecular FormulaC26H25F3N6O4S
Molecular Weight574.59 g/mol
Exact Mass574.16
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C26H25F3N6O4S/c1-34(2)25-32-18(13-19(33-25)17-9-10-22(30-14-17)26(27,28)29)15-31-24(36)20-7-5-11-35(20)40(37,38)23-12-16-6-3-4-8-21(16)39-23/h3-4,6,8-10,12-14,20H,5,7,11,15H2,1-2H3,(H,31,36)/t20-/m0/s1
InChIKeyHVPRDKJCAQYBSW-FQEVSTJZSA-N
XLogP3.84
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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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
3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 1244069
5-fluoro-3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 986542

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 122685930) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CN(C)c1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HVPRDKJCAQYBSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c1-34(2)25-32-18(13-19(33-25)17-9-10-22(30-14-17)26(27,28)29)15-31-24(36)20-7-5-11-35(20)40(37,38)23-12-16-6-3-4-8-21(16)39-23/h3-4,6,8-10,12-14,20H,5,7,11,15H2,1-2H3,(H,31,36)/t20-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).