4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid

C27H30F2N4O6 — CID 154965097

IUPAC4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC(=O)CC(C)(C)C(=O)O)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C27H30F2N4O6/c1-15-5-6-33-20(12-17-14-32(7-8-39-17)26(37)38-4)24(31-21(33)9-15)23-18(28)10-16(11-19(23)29)30-22(34)13-27(2,3)25(35)36/h5-6,9-11,17H,7-8,12-14H2,1-4H3,(H,30,34)(H,35,36)/t17-/m0/s1
InChIKeyWLUINIQCJAQCCO-KRWDZBQOSA-N
MW544.56 g/mol
LogP4.04
Rot. Bonds7

About 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 154965097) has the molecular formula C27H30F2N4O6 and a molecular weight of 544.56 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID154965097
Molecular FormulaC27H30F2N4O6
Molecular Weight544.56 g/mol
Exact Mass544.21
IUPAC Name4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC(=O)CC(C)(C)C(=O)O)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C27H30F2N4O6/c1-15-5-6-33-20(12-17-14-32(7-8-39-17)26(37)38-4)24(31-21(33)9-15)23-18(28)10-16(11-19(23)29)30-22(34)13-27(2,3)25(35)36/h5-6,9-11,17H,7-8,12-14H2,1-4H3,(H,30,34)(H,35,36)/t17-/m0/s1
InChIKeyWLUINIQCJAQCCO-KRWDZBQOSA-N
XLogP4.04
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[2-(4-benzamido-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965154
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
2-[[2-[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175172795
methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-oxocyclohexyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154963277
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
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 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-[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
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
[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-methylsulfamic acid
CID 156635936

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 154965097) is 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC(=O)CC(C)(C)C(=O)O)cc3F)nc3cc(C)ccn23)C1.
What is the InChIKey of 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WLUINIQCJAQCCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F2N4O6/c1-15-5-6-33-20(12-17-14-32(7-8-39-17)26(37)38-4)24(31-21(33)9-15)23-18(28)10-16(11-19(23)29)30-22(34)13-27(2,3)25(35)36/h5-6,9-11,17H,7-8,12-14H2,1-4H3,(H,30,34)(H,35,36)/t17-/m0/s1.
What are the key properties of 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 544.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 154965097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).