4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate

C21H17F3N4O3 — CID 88852819

IUPAC4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate
SMILESCC(C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)OC=O
InChIInChI=1S/C21H17F3N4O3/c1-14(31-13-29)5-6-15-7-8-28-18(11-25-19(28)9-15)16-3-2-4-17(10-16)27-20(30)26-12-21(22,23)24/h2-4,7-11,13-14H,12H2,1H3,(H2,26,27,30)
InChIKeyXJUCPJXNCCCXQU-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.60
Rot. Bonds5

About 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate

4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate (PubChem CID 88852819) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate.

Molecular Properties

Compound Name4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate
PubChem CID88852819
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate
SMILESCC(C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)OC=O
InChIInChI=1S/C21H17F3N4O3/c1-14(31-13-29)5-6-15-7-8-28-18(11-25-19(28)9-15)16-3-2-4-17(10-16)27-20(30)26-12-21(22,23)24/h2-4,7-11,13-14H,12H2,1H3,(H2,26,27,30)
InChIKeyXJUCPJXNCCCXQU-UHFFFAOYSA-N
XLogP3.60
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate?
The IUPAC name of 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate (CID 88852819) is 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate.
What is the SMILES notation for 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate?
The canonical SMILES for 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate is CC(C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)OC=O.
What is the InChIKey of 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate?
The InChIKey is XJUCPJXNCCCXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-14(31-13-29)5-6-15-7-8-28-18(11-25-19(28)9-15)16-3-2-4-17(10-16)27-20(30)26-12-21(22,23)24/h2-4,7-11,13-14H,12H2,1H3,(H2,26,27,30).
What are the key properties of 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate?
4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate has a molecular weight of 430.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]but-3-yn-2-yl formate is sourced from PubChem (CID 88852819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).