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

C22H24F2N4O4S — CID 154965035

IUPACmethyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Cc2c(-c3c(F)cc(S(N)(=O)=O)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C22H24F2N4O4S/c1-13-5-7-28-18(9-14-4-3-6-27(12-14)22(29)32-2)21(26-19(28)8-13)20-16(23)10-15(11-17(20)24)33(25,30)31/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3,(H2,25,30,31)/t14-/m0/s1
InChIKeyLPRYKLXBVXUPIJ-AWEZNQCLSA-N
MW478.52 g/mol
LogP3.26
Rot. Bonds4

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

methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 154965035) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID154965035
Molecular FormulaC22H24F2N4O4S
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Namemethyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Cc2c(-c3c(F)cc(S(N)(=O)=O)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C22H24F2N4O4S/c1-13-5-7-28-18(9-14-4-3-6-27(12-14)22(29)32-2)21(26-19(28)8-13)20-16(23)10-15(11-17(20)24)33(25,30)31/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3,(H2,25,30,31)/t14-/m0/s1
InChIKeyLPRYKLXBVXUPIJ-AWEZNQCLSA-N
XLogP3.26
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate (CID 154965035) is methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](Cc2c(-c3c(F)cc(S(N)(=O)=O)cc3F)nc3cc(C)ccn23)C1.
What is the InChIKey of methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LPRYKLXBVXUPIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-13-5-7-28-18(9-14-4-3-6-27(12-14)22(29)32-2)21(26-19(28)8-13)20-16(23)10-15(11-17(20)24)33(25,30)31/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3,(H2,25,30,31)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 154965035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).