ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate

C23H21F4N5O3 — CID 51042499

IUPACethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O3/c1-3-22(34,23(25,26)27)17-13-31(30-29-17)12-14-9-10-32-18(11-14)28-19(21(33)35-4-2)20(32)15-5-7-16(24)8-6-15/h5-11,13,34H,3-4,12H2,1-2H3
InChIKeyIIIZIZYUVIKNIG-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.12
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 51042499) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID51042499
Molecular FormulaC23H21F4N5O3
Molecular Weight491.45 g/mol
Exact Mass491.16
IUPAC Nameethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O3/c1-3-22(34,23(25,26)27)17-13-31(30-29-17)12-14-9-10-32-18(11-14)28-19(21(33)35-4-2)20(32)15-5-7-16(24)8-6-15/h5-11,13,34H,3-4,12H2,1-2H3
InChIKeyIIIZIZYUVIKNIG-UHFFFAOYSA-N
XLogP4.12
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate (CID 51042499) is ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1nc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is IIIZIZYUVIKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c1-3-22(34,23(25,26)27)17-13-31(30-29-17)12-14-9-10-32-18(11-14)28-19(21(33)35-4-2)20(32)15-5-7-16(24)8-6-15/h5-11,13,34H,3-4,12H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 491.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 51042499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).