methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate

C21H20F3N3O3 — CID 156827782

IUPACmethyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CNCCO2)c(F)c1F
InChIInChI=1S/C21H20F3N3O3/c1-11-3-5-27-15(8-12-10-25-4-6-30-12)20(26-16(27)7-11)17-14(22)9-13(21(28)29-2)18(23)19(17)24/h3,5,7,9,12,25H,4,6,8,10H2,1-2H3/t12-/m0/s1
InChIKeyYPTIWQKGBIXLNW-LBPRGKRZSA-N
MW419.40 g/mol
LogP3.04
Rot. Bonds4

About methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate

methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate (PubChem CID 156827782) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
PubChem CID156827782
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Namemethyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CNCCO2)c(F)c1F
InChIInChI=1S/C21H20F3N3O3/c1-11-3-5-27-15(8-12-10-25-4-6-30-12)20(26-16(27)7-11)17-14(22)9-13(21(28)29-2)18(23)19(17)24/h3,5,7,9,12,25H,4,6,8,10H2,1-2H3/t12-/m0/s1
InChIKeyYPTIWQKGBIXLNW-LBPRGKRZSA-N
XLogP3.04
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Camlipixant
CID 76955630
[2-(4-Methylphenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 3529980
2,7-Dimethyl-3-{[(4-methylbenzoyl)oxy]ethanimidoyl}imidazo[1,2-a]pyridine
CID 5524230
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
3-(4-Fluorophenyl)-1-methyl-5-(1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419820
Ethyl 1-methyl-5-piperazin-1-yl-4-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 44419823

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The IUPAC name of methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate (CID 156827782) is methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate is COC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CNCCO2)c(F)c1F.
What is the InChIKey of methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The InChIKey is YPTIWQKGBIXLNW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-11-3-5-27-15(8-12-10-25-4-6-30-12)20(26-16(27)7-11)17-14(22)9-13(21(28)29-2)18(23)19(17)24/h3,5,7,9,12,25H,4,6,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate has a molecular weight of 419.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 156827782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).