methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate

C24H21F3N4O2 — CID 70818096

IUPACmethyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C
InChIInChI=1S/C24H21F3N4O2/c1-15-11-17(3-4-19(15)23(32)33-2)21-13-30-22-20(29-10-7-24(25,26)27)12-18(14-31(21)22)16-5-8-28-9-6-16/h3-6,8-9,11-14,29H,7,10H2,1-2H3
InChIKeyCCTSELBMPIRAPQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.52
Rot. Bonds6

About methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate

methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate (PubChem CID 70818096) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
PubChem CID70818096
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Namemethyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C
InChIInChI=1S/C24H21F3N4O2/c1-15-11-17(3-4-19(15)23(32)33-2)21-13-30-22-20(29-10-7-24(25,26)27)12-18(14-31(21)22)16-5-8-28-9-6-16/h3-6,8-9,11-14,29H,7,10H2,1-2H3
InChIKeyCCTSELBMPIRAPQ-UHFFFAOYSA-N
XLogP5.52
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate (CID 70818096) is methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C.
What is the InChIKey of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
The InChIKey is CCTSELBMPIRAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15-11-17(3-4-19(15)23(32)33-2)21-13-30-22-20(29-10-7-24(25,26)27)12-18(14-31(21)22)16-5-8-28-9-6-16/h3-6,8-9,11-14,29H,7,10H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate has a molecular weight of 454.45 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 70818096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).