methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate

C26H23F3N2O5S — CID 67429858

IUPACmethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)OC(C)(C)C)s3)cnc2c1
InChIInChI=1S/C26H23F3N2O5S/c1-25(2,3)36-24(33)22-19(35-14-16-7-5-6-8-17(16)26(27,28)29)12-20(37-22)18-13-30-21-11-15(23(32)34-4)9-10-31(18)21/h5-13H,14H2,1-4H3
InChIKeyVCSQEJZDFINLPU-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.40
Rot. Bonds6

About methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate

methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 67429858) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID67429858
Molecular FormulaC26H23F3N2O5S
Molecular Weight532.54 g/mol
Exact Mass532.13
IUPAC Namemethyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)OC(C)(C)C)s3)cnc2c1
InChIInChI=1S/C26H23F3N2O5S/c1-25(2,3)36-24(33)22-19(35-14-16-7-5-6-8-17(16)26(27,28)29)12-20(37-22)18-13-30-21-11-15(23(32)34-4)9-10-31(18)21/h5-13H,14H2,1-4H3
InChIKeyVCSQEJZDFINLPU-UHFFFAOYSA-N
XLogP6.40
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate (CID 67429858) is methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)OC(C)(C)C)s3)cnc2c1.
What is the InChIKey of methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is VCSQEJZDFINLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c1-25(2,3)36-24(33)22-19(35-14-16-7-5-6-8-17(16)26(27,28)29)12-20(37-22)18-13-30-21-11-15(23(32)34-4)9-10-31(18)21/h5-13H,14H2,1-4H3.
What are the key properties of methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 532.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 67429858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).