(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C29H30F2N4O6S — CID 166769608

IUPAC(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)O)CCO3)c(F)c2)cc1
InChIInChI=1S/C29H30F2N4O6S/c1-18-8-9-35-25(13-21-17-34(29(36)37)10-11-41-21)28(32-26(35)12-18)27-23(30)14-22(15-24(27)31)42(38,39)33(2)16-19-4-6-20(40-3)7-5-19/h4-9,12,14-15,21H,10-11,13,16-17H2,1-3H3,(H,36,37)/t21-/m0/s1
InChIKeyQDABVWWALREASX-NRFANRHFSA-N
MW600.64 g/mol
LogP4.34
Rot. Bonds8

About (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166769608) has the molecular formula C29H30F2N4O6S and a molecular weight of 600.64 g/mol. Its IUPAC name is (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166769608
Molecular FormulaC29H30F2N4O6S
Molecular Weight600.64 g/mol
Exact Mass600.19
IUPAC Name(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)O)CCO3)c(F)c2)cc1
InChIInChI=1S/C29H30F2N4O6S/c1-18-8-9-35-25(13-21-17-34(29(36)37)10-11-41-21)28(32-26(35)12-18)27-23(30)14-22(15-24(27)31)42(38,39)33(2)16-19-4-6-20(40-3)7-5-19/h4-9,12,14-15,21H,10-11,13,16-17H2,1-3H3,(H,36,37)/t21-/m0/s1
InChIKeyQDABVWWALREASX-NRFANRHFSA-N
XLogP4.34
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166769608) is (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is COc1ccc(CN(C)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)O)CCO3)c(F)c2)cc1.
What is the InChIKey of (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is QDABVWWALREASX-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30F2N4O6S/c1-18-8-9-35-25(13-21-17-34(29(36)37)10-11-41-21)28(32-26(35)12-18)27-23(30)14-22(15-24(27)31)42(38,39)33(2)16-19-4-6-20(40-3)7-5-19/h4-9,12,14-15,21H,10-11,13,16-17H2,1-3H3,(H,36,37)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 600.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166769608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).