5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile

C28H26F2N4O3 — CID 132576486

IUPAC5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc(F)cc3F)n3c(CN4CCCC4)cnc3c2C#N)cc(OC)c1OC
InChIInChI=1S/C28H26F2N4O3/c1-35-25-10-17(11-26(36-2)27(25)37-3)21-13-24(20-7-6-18(29)12-23(20)30)34-19(16-33-8-4-5-9-33)15-32-28(34)22(21)14-31/h6-7,10-13,15H,4-5,8-9,16H2,1-3H3
InChIKeyBIPZIFIXUPJDHL-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.44
Rot. Bonds7

About 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile

5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 132576486) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile
PubChem CID132576486
Molecular FormulaC28H26F2N4O3
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc(F)cc3F)n3c(CN4CCCC4)cnc3c2C#N)cc(OC)c1OC
InChIInChI=1S/C28H26F2N4O3/c1-35-25-10-17(11-26(36-2)27(25)37-3)21-13-24(20-7-6-18(29)12-23(20)30)34-19(16-33-8-4-5-9-33)15-32-28(34)22(21)14-31/h6-7,10-13,15H,4-5,8-9,16H2,1-3H3
InChIKeyBIPZIFIXUPJDHL-UHFFFAOYSA-N
XLogP5.44
TPSA72.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile?
The IUPAC name of 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile (CID 132576486) is 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile is COc1cc(-c2cc(-c3ccc(F)cc3F)n3c(CN4CCCC4)cnc3c2C#N)cc(OC)c1OC.
What is the InChIKey of 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile?
The InChIKey is BIPZIFIXUPJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-35-25-10-17(11-26(36-2)27(25)37-3)21-13-24(20-7-6-18(29)12-23(20)30)34-19(16-33-8-4-5-9-33)15-32-28(34)22(21)14-31/h6-7,10-13,15H,4-5,8-9,16H2,1-3H3.
What are the key properties of 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile?
5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 504.54 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-3-(pyrrolidin-1-ylmethyl)-7-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 132576486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).