(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C26H22ClF2N3O3S — CID 175195818

IUPAC(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@@H](Cc2c(-c3c(F)cc(SCc4ccccc4)cc3F)nc3cc(Cl)ccn23)C1
InChIInChI=1S/C26H22ClF2N3O3S/c27-17-6-7-32-22(11-18-14-31(26(33)34)8-9-35-18)25(30-23(32)10-17)24-20(28)12-19(13-21(24)29)36-15-16-4-2-1-3-5-16/h1-7,10,12-13,18H,8-9,11,14-15H2,(H,33,34)/t18-/m0/s1
InChIKeyOJLCOVAPWVRTMR-SFHVURJKSA-N
MW530.00 g/mol
LogP6.15
Rot. Bonds6

About (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 175195818) has the molecular formula C26H22ClF2N3O3S and a molecular weight of 530.00 g/mol. Its IUPAC name is (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID175195818
Molecular FormulaC26H22ClF2N3O3S
Molecular Weight530.00 g/mol
Exact Mass529.10
IUPAC Name(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@@H](Cc2c(-c3c(F)cc(SCc4ccccc4)cc3F)nc3cc(Cl)ccn23)C1
InChIInChI=1S/C26H22ClF2N3O3S/c27-17-6-7-32-22(11-18-14-31(26(33)34)8-9-35-18)25(30-23(32)10-17)24-20(28)12-19(13-21(24)29)36-15-16-4-2-1-3-5-16/h1-7,10,12-13,18H,8-9,11,14-15H2,(H,33,34)/t18-/m0/s1
InChIKeyOJLCOVAPWVRTMR-SFHVURJKSA-N
XLogP6.15
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-benzylsulfanyl-2-chloro-6-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769549
(2S)-2-[[2-(4-amino-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769611
(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769551
2-[[7-chloro-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709104
(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709169
methyl (2S)-2-[[7-chloro-2-[2,6-difluoro-4-[(R)-hydroxy(methylamino)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 134185052
(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769598
4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
CID 175251109
methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162375002
2-[[2-[4-(2,5-dioxopyrrolidin-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175041705
(2S)-2-[[2-(2,6-difluoro-4-thiophen-2-ylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046404
2-[[2-[2,6-difluoro-4-(methylcarbamoyloxy)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175039705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 175195818) is (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is O=C(O)N1CCO[C@@H](Cc2c(-c3c(F)cc(SCc4ccccc4)cc3F)nc3cc(Cl)ccn23)C1.
What is the InChIKey of (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is OJLCOVAPWVRTMR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22ClF2N3O3S/c27-17-6-7-32-22(11-18-14-31(26(33)34)8-9-35-18)25(30-23(32)10-17)24-20(28)12-19(13-21(24)29)36-15-16-4-2-1-3-5-16/h1-7,10,12-13,18H,8-9,11,14-15H2,(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 530.00 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175195818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).