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

C28H33F2N3O5 — CID 167370633

IUPACmethyl (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
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(C4OC(C)(C)C(C)(C)O4)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C28H33F2N3O5/c1-16-7-8-33-21(14-18-15-32(9-10-36-18)26(34)35-6)24(31-22(33)11-16)23-19(29)12-17(13-20(23)30)25-37-27(2,3)28(4,5)38-25/h7-8,11-13,18,25H,9-10,14-15H2,1-6H3/t18-/m0/s1
InChIKeyIQNCKBAQVSQBOD-SFHVURJKSA-N
MW529.58 g/mol
LogP5.20
Rot. Bonds4

About 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

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 (PubChem CID 167370633) has the molecular formula C28H33F2N3O5 and a molecular weight of 529.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID167370633
Molecular FormulaC28H33F2N3O5
Molecular Weight529.58 g/mol
Exact Mass529.24
IUPAC Namemethyl (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
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(C4OC(C)(C)C(C)(C)O4)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C28H33F2N3O5/c1-16-7-8-33-21(14-18-15-32(9-10-36-18)26(34)35-6)24(31-22(33)11-16)23-19(29)12-17(13-20(23)30)25-37-27(2,3)28(4,5)38-25/h7-8,11-13,18,25H,9-10,14-15H2,1-6H3/t18-/m0/s1
InChIKeyIQNCKBAQVSQBOD-SFHVURJKSA-N
XLogP5.20
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(C4OC(C)(C)C(C)(C)O4)cc3F)nc3cc(C)ccn23)C1.
What is the InChIKey of 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?
The InChIKey is IQNCKBAQVSQBOD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33F2N3O5/c1-16-7-8-33-21(14-18-15-32(9-10-36-18)26(34)35-6)24(31-22(33)11-16)23-19(29)12-17(13-20(23)30)25-37-27(2,3)28(4,5)38-25/h7-8,11-13,18,25H,9-10,14-15H2,1-6H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 529.58 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167370633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).