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

C20H18BrClFN3O3 — CID 175046957

IUPAC(2S)-2-[[2-(4-bromo-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(Br)cc3Cl)nc2c1
InChIInChI=1S/C20H18BrClFN3O3/c1-11-2-3-26-17(7-12-10-25(20(27)28)4-5-29-12)19(24-18(26)6-11)13-8-16(23)14(21)9-15(13)22/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,27,28)/t12-/m0/s1
InChIKeyXNHHYLKTDHWJSB-LBPRGKRZSA-N
MW482.74 g/mol
LogP4.79
Rot. Bonds3

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

(2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 175046957) has the molecular formula C20H18BrClFN3O3 and a molecular weight of 482.74 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-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-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID175046957
Molecular FormulaC20H18BrClFN3O3
Molecular Weight482.74 g/mol
Exact Mass481.02
IUPAC Name(2S)-2-[[2-(4-bromo-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(Br)cc3Cl)nc2c1
InChIInChI=1S/C20H18BrClFN3O3/c1-11-2-3-26-17(7-12-10-25(20(27)28)4-5-29-12)19(24-18(26)6-11)13-8-16(23)14(21)9-15(13)22/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,27,28)/t12-/m0/s1
InChIKeyXNHHYLKTDHWJSB-LBPRGKRZSA-N
XLogP4.79
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.74
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-[[2-(2-chloro-4-chlorosulfonyl-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769612
(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-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine
CID 154965270
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-amino-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769611
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
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-[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-bromo-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-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 175046957) is (2S)-2-[[2-(4-bromo-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-bromo-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-bromo-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(Br)cc3Cl)nc2c1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is XNHHYLKTDHWJSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18BrClFN3O3/c1-11-2-3-26-17(7-12-10-25(20(27)28)4-5-29-12)19(24-18(26)6-11)13-8-16(23)14(21)9-15(13)22/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,27,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 482.74 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175046957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).