methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate

C23H23Cl2N3O6S — CID 70172323

IUPACmethyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccn3c(C(C)=O)c(C)nc23)c1Cl
InChIInChI=1S/C23H23Cl2N3O6S/c1-13-21(14(2)29)27-10-5-7-18(22(27)26-13)34-12-15-16(24)8-9-19(20(15)25)35(31,32)28-11-4-6-17(28)23(30)33-3/h5,7-10,17H,4,6,11-12H2,1-3H3/t17-/m0/s1
InChIKeyDLNAMWMXUHYTFM-KRWDZBQOSA-N
MW540.43 g/mol
LogP4.06
Rot. Bonds7

About methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 70172323) has the molecular formula C23H23Cl2N3O6S and a molecular weight of 540.43 g/mol. Its IUPAC name is methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID70172323
Molecular FormulaC23H23Cl2N3O6S
Molecular Weight540.43 g/mol
Exact Mass539.07
IUPAC Namemethyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccn3c(C(C)=O)c(C)nc23)c1Cl
InChIInChI=1S/C23H23Cl2N3O6S/c1-13-21(14(2)29)27-10-5-7-18(22(27)26-13)34-12-15-16(24)8-9-19(20(15)25)35(31,32)28-11-4-6-17(28)23(30)33-3/h5,7-10,17H,4,6,11-12H2,1-3H3/t17-/m0/s1
InChIKeyDLNAMWMXUHYTFM-KRWDZBQOSA-N
XLogP4.06
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide
CID 22467956
(2S)-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 18739689
tert-butyl 4-[1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 22467985
4-[4-[1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 22467966
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2,4-dichloro-3-[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18739648
(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18739650
3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 70256471
[(2S)-1-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)piperazin-1-yl]methanone;methanesulfonic acid
CID 158451709
N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18404311
ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
CID 10993958
methyl (2S)-1-[3-(hydroxymethyl)-2,4-dimethylphenyl]sulfonylpyrrolidine-2-carboxylate
CID 54075964
(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 22897275

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate (CID 70172323) is methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccn3c(C(C)=O)c(C)nc23)c1Cl.
What is the InChIKey of methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DLNAMWMXUHYTFM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23Cl2N3O6S/c1-13-21(14(2)29)27-10-5-7-18(22(27)26-13)34-12-15-16(24)8-9-19(20(15)25)35(31,32)28-11-4-6-17(28)23(30)33-3/h5,7-10,17H,4,6,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 540.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70172323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).