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

C29H35F2N3O5 — CID 165111045

IUPACtert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCc1ccn2c(C[C@H]3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C(=O)OCC(C)C)cc3F)nc2c1
InChIInChI=1S/C29H35F2N3O5/c1-17(2)16-38-27(35)19-12-21(30)25(22(31)13-19)26-23(34-8-7-18(3)11-24(34)32-26)14-20-15-33(9-10-37-20)28(36)39-29(4,5)6/h7-8,11-13,17,20H,9-10,14-16H2,1-6H3/t20-/m0/s1
InChIKeyZYJZMCVSUJMUOW-FQEVSTJZSA-N
MW543.61 g/mol
LogP5.58
Rot. Bonds6

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

tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 165111045) has the molecular formula C29H35F2N3O5 and a molecular weight of 543.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID165111045
Molecular FormulaC29H35F2N3O5
Molecular Weight543.61 g/mol
Exact Mass543.25
IUPAC Nametert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCc1ccn2c(C[C@H]3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C(=O)OCC(C)C)cc3F)nc2c1
InChIInChI=1S/C29H35F2N3O5/c1-17(2)16-38-27(35)19-12-21(30)25(22(31)13-19)26-23(34-8-7-18(3)11-24(34)32-26)14-20-15-33(9-10-37-20)28(36)39-29(4,5)6/h7-8,11-13,17,20H,9-10,14-16H2,1-6H3/t20-/m0/s1
InChIKeyZYJZMCVSUJMUOW-FQEVSTJZSA-N
XLogP5.58
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965374
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
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
methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 169277646
2-[[2-[2,6-difluoro-4-(methoxycarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175167830
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
tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 166775129
tert-butyl (2S)-2-[(2-acetyl-7-methylimidazo[1,2-a]pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 154964980
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of 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) is tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is Cc1ccn2c(C[C@H]3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C(=O)OCC(C)C)cc3F)nc2c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is ZYJZMCVSUJMUOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35F2N3O5/c1-17(2)16-38-27(35)19-12-21(30)25(22(31)13-19)26-23(34-8-7-18(3)11-24(34)32-26)14-20-15-33(9-10-37-20)28(36)39-29(4,5)6/h7-8,11-13,17,20H,9-10,14-16H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 165111045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).