methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate

C22H21F4N3O4 — CID 156827663

IUPACmethyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(C(O)C(F)(F)F)ccn3c2CC2CNCCO2)c(F)c1
InChIInChI=1S/C22H21F4N3O4/c1-32-21(31)13-2-3-15(16(23)8-13)19-17(10-14-11-27-5-7-33-14)29-6-4-12(9-18(29)28-19)20(30)22(24,25)26/h2-4,6,8-9,14,20,27,30H,5,7,10-11H2,1H3
InChIKeyMXCKYRODAWJRJO-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.05
Rot. Bonds5

About methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate

methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate (PubChem CID 156827663) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
PubChem CID156827663
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Namemethyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(C(O)C(F)(F)F)ccn3c2CC2CNCCO2)c(F)c1
InChIInChI=1S/C22H21F4N3O4/c1-32-21(31)13-2-3-15(16(23)8-13)19-17(10-14-11-27-5-7-33-14)29-6-4-12(9-18(29)28-19)20(30)22(24,25)26/h2-4,6,8-9,14,20,27,30H,5,7,10-11H2,1H3
InChIKeyMXCKYRODAWJRJO-UHFFFAOYSA-N
XLogP3.05
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate with MolForge

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Related Compounds

Camlipixant
CID 76955630
N-(2-cyclopropyl-3-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 23120582
N-(2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45273623
Imidazo[1,2-a]pyridin-2-ylmethyl 4-methylbenzoate
CID 2999528
N-[2-cyclopropyl-3-(1-hydroxyethyl)imidazo[1,2-a]pyridin-6-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 45270147
methyl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylate
CID 145993259
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 155559723
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-8-yl)benzoate
CID 156016147
2-[4-[[2-(Methoxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44309162
2-fluoro-4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoic acid
CID 117727867
4-[2-[(E)-2-(6-methoxy-2-pyridinyl)ethenyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid
CID 117728118
US10087188, Example 25
CID 121455658

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate (CID 156827663) is methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cc(C(O)C(F)(F)F)ccn3c2CC2CNCCO2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate?
The InChIKey is MXCKYRODAWJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O4/c1-32-21(31)13-2-3-15(16(23)8-13)19-17(10-14-11-27-5-7-33-14)29-6-4-12(9-18(29)28-19)20(30)22(24,25)26/h2-4,6,8-9,14,20,27,30H,5,7,10-11H2,1H3.
What are the key properties of methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate?
methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate has a molecular weight of 467.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 156827663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).