[1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate

C25H24F3N5O3 — CID 88852870

IUPAC[1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate
SMILESCN1CCC(C#Cc2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)(OC=O)CC1
InChIInChI=1S/C25H24F3N5O3/c1-32-11-8-24(9-12-32,36-17-34)7-5-18-6-10-33-21(15-29-22(33)13-18)19-3-2-4-20(14-19)31-23(35)30-16-25(26,27)28/h2-4,6,10,13-15,17H,8-9,11-12,16H2,1H3,(H2,30,31,35)
InChIKeyVIDREKMFAOQQBT-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.67
Rot. Bonds5

About [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate

[1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate (PubChem CID 88852870) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate.

Molecular Properties

Compound Name[1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate
PubChem CID88852870
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name[1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate
SMILESCN1CCC(C#Cc2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)(OC=O)CC1
InChIInChI=1S/C25H24F3N5O3/c1-32-11-8-24(9-12-32,36-17-34)7-5-18-6-10-33-21(15-29-22(33)13-18)19-3-2-4-20(14-19)31-23(35)30-16-25(26,27)28/h2-4,6,10,13-15,17H,8-9,11-12,16H2,1H3,(H2,30,31,35)
InChIKeyVIDREKMFAOQQBT-UHFFFAOYSA-N
XLogP3.67
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate?
The IUPAC name of [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate (CID 88852870) is [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate.
What is the SMILES notation for [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate?
The canonical SMILES for [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate is CN1CCC(C#Cc2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)(OC=O)CC1.
What is the InChIKey of [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate?
The InChIKey is VIDREKMFAOQQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-32-11-8-24(9-12-32,36-17-34)7-5-18-6-10-33-21(15-29-22(33)13-18)19-3-2-4-20(14-19)31-23(35)30-16-25(26,27)28/h2-4,6,10,13-15,17H,8-9,11-12,16H2,1H3,(H2,30,31,35).
What are the key properties of [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate?
[1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate has a molecular weight of 499.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]ethynyl]piperidin-4-yl] formate is sourced from PubChem (CID 88852870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).