(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C27H25ClFN3O3S — CID 166769551

IUPAC(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3cc(F)c(SCc4ccccc4)cc3Cl)nc2c1
InChIInChI=1S/C27H25ClFN3O3S/c1-17-7-8-32-23(12-19-15-31(27(33)34)9-10-35-19)26(30-25(32)11-17)20-13-22(29)24(14-21(20)28)36-16-18-5-3-2-4-6-18/h2-8,11,13-14,19H,9-10,12,15-16H2,1H3,(H,33,34)/t19-/m0/s1
InChIKeyQCRPUGUTDAZKBQ-IBGZPJMESA-N
MW526.03 g/mol
LogP6.32
Rot. Bonds6

About (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166769551) has the molecular formula C27H25ClFN3O3S and a molecular weight of 526.03 g/mol. Its IUPAC name is (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166769551
Molecular FormulaC27H25ClFN3O3S
Molecular Weight526.03 g/mol
Exact Mass525.13
IUPAC Name(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3cc(F)c(SCc4ccccc4)cc3Cl)nc2c1
InChIInChI=1S/C27H25ClFN3O3S/c1-17-7-8-32-23(12-19-15-31(27(33)34)9-10-35-19)26(30-25(32)11-17)20-13-22(29)24(14-21(20)28)36-16-18-5-3-2-4-6-18/h2-8,11,13-14,19H,9-10,12,15-16H2,1H3,(H,33,34)/t19-/m0/s1
InChIKeyQCRPUGUTDAZKBQ-IBGZPJMESA-N
XLogP6.32
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid with MolForge

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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-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046957
(2S)-2-[[2-(2-chloro-4-chlorosulfonyl-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769612
methyl 2-[[2-(2-chloro-4-chlorosulfanyl-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166775039
(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175195818
methyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965303
tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166775129
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
(2S)-2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175363014
(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175437897
2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175363015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166769551) is (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is Cc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3cc(F)c(SCc4ccccc4)cc3Cl)nc2c1.
What is the InChIKey of (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is QCRPUGUTDAZKBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25ClFN3O3S/c1-17-7-8-32-23(12-19-15-31(27(33)34)9-10-35-19)26(30-25(32)11-17)20-13-22(29)24(14-21(20)28)36-16-18-5-3-2-4-6-18/h2-8,11,13-14,19H,9-10,12,15-16H2,1H3,(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 526.03 g/mol, XLogP of 6.32, 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-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166769551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).