(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C20H15BrF5N3O3 — CID 166769598

IUPAC(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@@H](Cc2c(-c3c(F)cc(Br)cc3F)nc3cc(C(F)(F)F)ccn23)C1
InChIInChI=1S/C20H15BrF5N3O3/c21-11-6-13(22)17(14(23)7-11)18-15(8-12-9-28(19(30)31)3-4-32-12)29-2-1-10(20(24,25)26)5-16(29)27-18/h1-2,5-7,12H,3-4,8-9H2,(H,30,31)/t12-/m0/s1
InChIKeyBRNRYJGUPNRNDO-LBPRGKRZSA-N
MW520.25 g/mol
LogP4.98
Rot. Bonds3

About (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166769598) has the molecular formula C20H15BrF5N3O3 and a molecular weight of 520.25 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166769598
Molecular FormulaC20H15BrF5N3O3
Molecular Weight520.25 g/mol
Exact Mass519.02
IUPAC Name(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@@H](Cc2c(-c3c(F)cc(Br)cc3F)nc3cc(C(F)(F)F)ccn23)C1
InChIInChI=1S/C20H15BrF5N3O3/c21-11-6-13(22)17(14(23)7-11)18-15(8-12-9-28(19(30)31)3-4-32-12)29-2-1-10(20(24,25)26)5-16(29)27-18/h1-2,5-7,12H,3-4,8-9H2,(H,30,31)/t12-/m0/s1
InChIKeyBRNRYJGUPNRNDO-LBPRGKRZSA-N
XLogP4.98
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.25
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166769598) is (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is O=C(O)N1CCO[C@@H](Cc2c(-c3c(F)cc(Br)cc3F)nc3cc(C(F)(F)F)ccn23)C1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is BRNRYJGUPNRNDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15BrF5N3O3/c21-11-6-13(22)17(14(23)7-11)18-15(8-12-9-28(19(30)31)3-4-32-12)29-2-1-10(20(24,25)26)5-16(29)27-18/h1-2,5-7,12H,3-4,8-9H2,(H,30,31)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 520.25 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2,6-difluorophenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166769598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).