(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C22H21ClF2N4O4 — CID 166709177

IUPAC(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1ccc(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(Cl)c1
InChIInChI=1S/C22H21ClF2N4O4/c1-26-21(30)13-2-3-15(16(23)8-13)19-17(10-14-11-28(22(31)32)6-7-33-14)29-5-4-12(20(24)25)9-18(29)27-19/h2-5,8-9,14,20H,6-7,10-11H2,1H3,(H,26,30)(H,31,32)/t14-/m0/s1
InChIKeyAAAUSWVPZNHVEG-AWEZNQCLSA-N
MW478.88 g/mol
LogP3.87
Rot. Bonds5

About (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166709177) has the molecular formula C22H21ClF2N4O4 and a molecular weight of 478.88 g/mol. Its IUPAC name is (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166709177
Molecular FormulaC22H21ClF2N4O4
Molecular Weight478.88 g/mol
Exact Mass478.12
IUPAC Name(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1ccc(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(Cl)c1
InChIInChI=1S/C22H21ClF2N4O4/c1-26-21(30)13-2-3-15(16(23)8-13)19-17(10-14-11-28(22(31)32)6-7-33-14)29-5-4-12(20(24)25)9-18(29)27-19/h2-5,8-9,14,20H,6-7,10-11H2,1H3,(H,26,30)(H,31,32)/t14-/m0/s1
InChIKeyAAAUSWVPZNHVEG-AWEZNQCLSA-N
XLogP3.87
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827690
(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
4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-N,3-dimethylbenzamide
CID 118581307
4-[7-chloro-3-[[(2S)-4-(2-methoxyacetyl)morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-N-methylbenzamide
CID 156827612
methyl 2-[[7-(fluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827753
(2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046957
2-methylbutan-2-yl 2-[[7-methyl-2-[2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 134387909
methyl (2S)-2-[[2-[3,6-difluoro-2-methoxy-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827647
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-[[2-(4-benzylsulfanyl-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769551
(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-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166709177) is (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is CNC(=O)c1ccc(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is AAAUSWVPZNHVEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClF2N4O4/c1-26-21(30)13-2-3-15(16(23)8-13)19-17(10-14-11-28(22(31)32)6-7-33-14)29-5-4-12(20(24)25)9-18(29)27-19/h2-5,8-9,14,20H,6-7,10-11H2,1H3,(H,26,30)(H,31,32)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 478.88 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166709177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).