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

C23H23F3N4O4 — CID 156827690

IUPACmethyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCNC(=O)c1ccc(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
InChIInChI=1S/C23H23F3N4O4/c1-27-22(31)14-3-4-16(17(24)9-14)20-18(11-15-12-29(7-8-34-15)23(32)33-2)30-6-5-13(21(25)26)10-19(30)28-20/h3-6,9-10,15,21H,7-8,11-12H2,1-2H3,(H,27,31)/t15-/m0/s1
InChIKeyXAGKSWNUAKOOBN-HNNXBMFYSA-N
MW476.46 g/mol
LogP3.45
Rot. Bonds5

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

methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 156827690) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID156827690
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Namemethyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCNC(=O)c1ccc(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
InChIInChI=1S/C23H23F3N4O4/c1-27-22(31)14-3-4-16(17(24)9-14)20-18(11-15-12-29(7-8-34-15)23(32)33-2)30-6-5-13(21(25)26)10-19(30)28-20/h3-6,9-10,15,21H,7-8,11-12H2,1-2H3,(H,27,31)/t15-/m0/s1
InChIKeyXAGKSWNUAKOOBN-HNNXBMFYSA-N
XLogP3.45
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709177
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
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 (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 156827721
methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827623
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
4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-N,3-dimethylbenzamide
CID 118581307
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
4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-chloroimidazo[1,2-a]pyridin-2-yl]-N,3-dimethylbenzamide;4-[3-[[(2R)-4-acetylmorpholin-2-yl]methyl]-7-chloroimidazo[1,2-a]pyridin-2-yl]-N,3-dimethylbenzamide;4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2,5-difluoro-N-methylbenzamide;4-[7-chloro-3-[[(2S)-4-propanoylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-N,5-dimethylbenzamide;methyl (2S)-2-[[2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 160609533
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
methyl (2S)-2-[[2-[2,6-difluoro-4-(propan-2-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166774868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 156827690) is methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CNC(=O)c1ccc(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1.
What is the InChIKey of methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is XAGKSWNUAKOOBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-27-22(31)14-3-4-16(17(24)9-14)20-18(11-15-12-29(7-8-34-15)23(32)33-2)30-6-5-13(21(25)26)10-19(30)28-20/h3-6,9-10,15,21H,7-8,11-12H2,1-2H3,(H,27,31)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 156827690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).