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

C21H21F2N3O3 — CID 162374976

IUPACmethyl 3,5-difluoro-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)c1
InChIInChI=1S/C21H21F2N3O3/c1-12-3-5-26-17(10-14-11-24-4-6-29-14)20(25-18(26)7-12)19-15(22)8-13(9-16(19)23)21(27)28-2/h3,5,7-9,14,24H,4,6,10-11H2,1-2H3/t14-/m0/s1
InChIKeyKVJGMNMXJPWHDW-AWEZNQCLSA-N
MW401.41 g/mol
LogP2.91
Rot. Bonds4

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

methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate (PubChem CID 162374976) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
PubChem CID162374976
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl 3,5-difluoro-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)c1
InChIInChI=1S/C21H21F2N3O3/c1-12-3-5-26-17(10-14-11-24-4-6-29-14)20(25-18(26)7-12)19-15(22)8-13(9-16(19)23)21(27)28-2/h3,5,7-9,14,24H,4,6,10-11H2,1-2H3/t14-/m0/s1
InChIKeyKVJGMNMXJPWHDW-AWEZNQCLSA-N
XLogP2.91
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The IUPAC name of methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate (CID 162374976) is methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 3,5-difluoro-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)c1.
What is the InChIKey of methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
The InChIKey is KVJGMNMXJPWHDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12-3-5-26-17(10-14-11-24-4-6-29-14)20(25-18(26)7-12)19-15(22)8-13(9-16(19)23)21(27)28-2/h3,5,7-9,14,24H,4,6,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate?
methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate has a molecular weight of 401.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 162374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).