(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

C22H23N5O5S — CID 140671021

IUPAC(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(NCc1ccc(S(=O)(=O)N2CC[C@@H]3CN(C(=O)O)C[C@@H]32)cc1)c1ccc2nccn2c1
InChIInChI=1S/C22H23N5O5S/c28-21(17-3-6-20-23-8-10-25(20)13-17)24-11-15-1-4-18(5-2-15)33(31,32)27-9-7-16-12-26(22(29)30)14-19(16)27/h1-6,8,10,13,16,19H,7,9,11-12,14H2,(H,24,28)(H,29,30)/t16-,19+/m1/s1
InChIKeyCSROKZNRGMMEAJ-APWZRJJASA-N
MW469.52 g/mol
LogP1.64
Rot. Bonds5

About (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 140671021) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID140671021
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(NCc1ccc(S(=O)(=O)N2CC[C@@H]3CN(C(=O)O)C[C@@H]32)cc1)c1ccc2nccn2c1
InChIInChI=1S/C22H23N5O5S/c28-21(17-3-6-20-23-8-10-25(20)13-17)24-11-15-1-4-18(5-2-15)33(31,32)27-9-7-16-12-26(22(29)30)14-19(16)27/h1-6,8,10,13,16,19H,7,9,11-12,14H2,(H,24,28)(H,29,30)/t16-,19+/m1/s1
InChIKeyCSROKZNRGMMEAJ-APWZRJJASA-N
XLogP1.64
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 140671030
N-[[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012821
N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012840
tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 90011983
4-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylic acid
CID 140671009
N-[[4-[4-[(2-methylpropan-2-yl)oxymethoxymethylamino]piperidin-1-yl]sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 123862370
N-[[4-(2-azaspiro[5.5]undecan-2-ylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 153192558
N-[[4-[[(1S,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012584
tert-butyl 3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 71696727
4-(benzenesulfonyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)benzamide
CID 66614342
N-[[4-(2-chlorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012691
N-[[4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 66610408

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 140671021) is (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is O=C(NCc1ccc(S(=O)(=O)N2CC[C@@H]3CN(C(=O)O)C[C@@H]32)cc1)c1ccc2nccn2c1.
What is the InChIKey of (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is CSROKZNRGMMEAJ-APWZRJJASA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-21(17-3-6-20-23-8-10-25(20)13-17)24-11-15-1-4-18(5-2-15)33(31,32)27-9-7-16-12-26(22(29)30)14-19(16)27/h1-6,8,10,13,16,19H,7,9,11-12,14H2,(H,24,28)(H,29,30)/t16-,19+/m1/s1.
What are the key properties of (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 140671021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).