tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate

C22H21FN2O3 — CID 122545975

IUPACtert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCc1nc2ccccn2c1C#Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3/c1-22(2,3)28-21(26)15-27-14-18-19(25-13-5-4-6-20(25)24-18)12-9-16-7-10-17(23)11-8-16/h4-8,10-11,13H,14-15H2,1-3H3
InChIKeyNZVWCWWSYUHWAO-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate

tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate (PubChem CID 122545975) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
PubChem CID122545975
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Nametert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCc1nc2ccccn2c1C#Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3/c1-22(2,3)28-21(26)15-27-14-18-19(25-13-5-4-6-20(25)24-18)12-9-16-7-10-17(23)11-8-16/h4-8,10-11,13H,14-15H2,1-3H3
InChIKeyNZVWCWWSYUHWAO-UHFFFAOYSA-N
XLogP3.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethoxy-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetamide
CID 73051970
sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 73052926
2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
ethyl 2-[[3-[2-[3-(2-oxopropyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 160948672
3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
CID 122526199
methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
CID 73051808
ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
CID 73052291
ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
CID 73052601
ethyl 2-[2-[3-[2-[4-chloro-3-(trifluoromethoxy)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
CID 140678686
tert-butyl N-[(3-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175381261
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate (CID 122545975) is tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate is CC(C)(C)OC(=O)COCc1nc2ccccn2c1C#Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
The InChIKey is NZVWCWWSYUHWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-22(2,3)28-21(26)15-27-14-18-19(25-13-5-4-6-20(25)24-18)12-9-16-7-10-17(23)11-8-16/h4-8,10-11,13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate?
tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate has a molecular weight of 380.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate is sourced from PubChem (CID 122545975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).