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

C26H27N5O4S — CID 122686103

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(-c2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4ccccc4o3)ccn2)cn1
InChIInChI=1S/C26H27N5O4S/c1-30(2)24-10-9-20(17-28-24)21-14-18(11-12-27-21)16-29-26(32)22-7-5-13-31(22)36(33,34)25-15-19-6-3-4-8-23(19)35-25/h3-4,6,8-12,14-15,17,22H,5,7,13,16H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyFQPZRCPJXYRYKP-QFIPXVFZSA-N
MW505.60 g/mol
LogP3.43
Rot. Bonds7

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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686103) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122686103
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(-c2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4ccccc4o3)ccn2)cn1
InChIInChI=1S/C26H27N5O4S/c1-30(2)24-10-9-20(17-28-24)21-14-18(11-12-27-21)16-29-26(32)22-7-5-13-31(22)36(33,34)25-15-19-6-3-4-8-23(19)35-25/h3-4,6,8-12,14-15,17,22H,5,7,13,16H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyFQPZRCPJXYRYKP-QFIPXVFZSA-N
XLogP3.43
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]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
N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969292
US10626112, Example 388
CID 91826714

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122686103) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is CN(C)c1ccc(-c2cc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4ccccc4o3)ccn2)cn1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FQPZRCPJXYRYKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-30(2)24-10-9-20(17-28-24)21-14-18(11-12-27-21)16-29-26(32)22-7-5-13-31(22)36(33,34)25-15-19-6-3-4-8-23(19)35-25/h3-4,6,8-12,14-15,17,22H,5,7,13,16H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.43, 7 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-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).