tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C26H29F3N4O4 — CID 157022152

IUPACtert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCC(=O)Nc1cc(F)c(-c2nc3cc(CF)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1
InChIInChI=1S/C26H29F3N4O4/c1-15(34)30-17-10-19(28)23(20(29)11-17)24-21(33-6-5-16(13-27)9-22(33)31-24)12-18-14-32(7-8-36-18)25(35)37-26(2,3)4/h5-6,9-11,18H,7-8,12-14H2,1-4H3,(H,30,34)/t18-/m0/s1
InChIKeyPXXIYWSESPMKNZ-SFHVURJKSA-N
MW518.54 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 157022152) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID157022152
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Nametert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCC(=O)Nc1cc(F)c(-c2nc3cc(CF)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1
InChIInChI=1S/C26H29F3N4O4/c1-15(34)30-17-10-19(28)23(20(29)11-17)24-21(33-6-5-16(13-27)9-22(33)31-24)12-18-14-32(7-8-36-18)25(35)37-26(2,3)4/h5-6,9-11,18H,7-8,12-14H2,1-4H3,(H,30,34)/t18-/m0/s1
InChIKeyPXXIYWSESPMKNZ-SFHVURJKSA-N
XLogP4.89
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
CID 175251138
4-[7-chloro-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
CID 175251109
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
tert-butyl 2-[[2-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 163478150
tert-butyl (2S)-2-[[2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 175437900
tert-butyl (2S)-2-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162374988
N-[4-[7-(difluoromethyl)-3-[(4-propanoylmorpholin-2-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]acetamide
CID 166775046
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
tert-butyl 2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 175437895
tert-butyl (2S)-2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 163208474
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 165111045
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 tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 157022152) is tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CC(=O)Nc1cc(F)c(-c2nc3cc(CF)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is PXXIYWSESPMKNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-15(34)30-17-10-19(28)23(20(29)11-17)24-21(33-6-5-16(13-27)9-22(33)31-24)12-18-14-32(7-8-36-18)25(35)37-26(2,3)4/h5-6,9-11,18H,7-8,12-14H2,1-4H3,(H,30,34)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4-acetamido-2,6-difluorophenyl)-7-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 157022152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).