oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate

C28H27F3N4O6 — CID 158080586

IUPACoxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate
SMILESCOc1cc(-c2cnc3cc(-c4cnn(CC(=O)OC5CCOC5)c4)ccn23)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C28H27F3N4O6/c1-38-23-9-18(10-24(39-2)27(23)22(36)3-6-28(29,30)31)21-13-32-25-11-17(4-7-35(21)25)19-12-33-34(14-19)15-26(37)41-20-5-8-40-16-20/h4,7,9-14,20H,3,5-6,8,15-16H2,1-2H3
InChIKeyFMXDZBUUEYRTAN-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.74
Rot. Bonds10

About oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate

oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate (PubChem CID 158080586) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameoxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate
PubChem CID158080586
Molecular FormulaC28H27F3N4O6
Molecular Weight572.54 g/mol
Exact Mass572.19
IUPAC Nameoxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate
SMILESCOc1cc(-c2cnc3cc(-c4cnn(CC(=O)OC5CCOC5)c4)ccn23)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C28H27F3N4O6/c1-38-23-9-18(10-24(39-2)27(23)22(36)3-6-28(29,30)31)21-13-32-25-11-17(4-7-35(21)25)19-12-33-34(14-19)15-26(37)41-20-5-8-40-16-20/h4,7,9-14,20H,3,5-6,8,15-16H2,1-2H3
InChIKeyFMXDZBUUEYRTAN-UHFFFAOYSA-N
XLogP4.74
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate?
The IUPAC name of oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate (CID 158080586) is oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate?
The canonical SMILES for oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate is COc1cc(-c2cnc3cc(-c4cnn(CC(=O)OC5CCOC5)c4)ccn23)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate?
The InChIKey is FMXDZBUUEYRTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-38-23-9-18(10-24(39-2)27(23)22(36)3-6-28(29,30)31)21-13-32-25-11-17(4-7-35(21)25)19-12-33-34(14-19)15-26(37)41-20-5-8-40-16-20/h4,7,9-14,20H,3,5-6,8,15-16H2,1-2H3.
What are the key properties of oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate?
oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate has a molecular weight of 572.54 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158080586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).