methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C28H27F2N3O3 — CID 154963316

IUPACmethyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-c4ccccc4C)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C28H27F2N3O3/c1-17-8-9-33-24(15-20-16-32(10-11-36-20)28(34)35-3)27(31-25(33)12-17)26-22(29)13-19(14-23(26)30)21-7-5-4-6-18(21)2/h4-9,12-14,20H,10-11,15-16H2,1-3H3/t20-/m0/s1
InChIKeyMIBQHUTVRLYIOU-FQEVSTJZSA-N
MW491.54 g/mol
LogP5.57
Rot. Bonds4

About methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154963316) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID154963316
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Namemethyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-c4ccccc4C)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C28H27F2N3O3/c1-17-8-9-33-24(15-20-16-32(10-11-36-20)28(34)35-3)27(31-25(33)12-17)26-22(29)13-19(14-23(26)30)21-7-5-4-6-18(21)2/h4-9,12-14,20H,10-11,15-16H2,1-3H3/t20-/m0/s1
InChIKeyMIBQHUTVRLYIOU-FQEVSTJZSA-N
XLogP5.57
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[2,6-difluoro-4-(1-methylpyrrol-2-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154963274
methyl (2S)-2-[[2-(4-benzamido-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965154
methyl 2-[[2-[2,6-difluoro-4-(5-hydroxy-2-pyridinyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 163481632
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
methyl 2-[[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166774914
methyl (2S)-2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162354661
methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 169277646
methyl (2S)-2-[[2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 167370633
methyl (2S)-2-[[2-(4-cyano-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965162
[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid
CID 156635936
methyl (2S)-2-[[2-[2,6-difluoro-4-[4-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965105
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154963316) is methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-c4ccccc4C)cc3F)nc3cc(C)ccn23)C1.
What is the InChIKey of methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is MIBQHUTVRLYIOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-17-8-9-33-24(15-20-16-32(10-11-36-20)28(34)35-3)27(31-25(33)12-17)26-22(29)13-19(14-23(26)30)21-7-5-4-6-18(21)2/h4-9,12-14,20H,10-11,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154963316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).