2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid

C21H15F3N6O3 — CID 44549026

IUPAC2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(=O)O)cn4)ccn23)c1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)11-28-20(33)29-15-3-1-2-12(6-15)16-10-25-17-7-13(4-5-30(16)17)18-26-8-14(9-27-18)19(31)32/h1-10H,11H2,(H,31,32)(H2,28,29,33)
InChIKeyDMCSANFIWMXTHN-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.84
Rot. Bonds5

About 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid

2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid (PubChem CID 44549026) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
PubChem CID44549026
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(=O)O)cn4)ccn23)c1
InChIInChI=1S/C21H15F3N6O3/c22-21(23,24)11-28-20(33)29-15-3-1-2-12(6-15)16-10-25-17-7-13(4-5-30(16)17)18-26-8-14(9-27-18)19(31)32/h1-10H,11H2,(H,31,32)(H2,28,29,33)
InChIKeyDMCSANFIWMXTHN-UHFFFAOYSA-N
XLogP3.84
TPSA121.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid (CID 44549026) is 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(=O)O)cn4)ccn23)c1.
What is the InChIKey of 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid?
The InChIKey is DMCSANFIWMXTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c22-21(23,24)11-28-20(33)29-15-3-1-2-12(6-15)16-10-25-17-7-13(4-5-30(16)17)18-26-8-14(9-27-18)19(31)32/h1-10H,11H2,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid?
2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid has a molecular weight of 456.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 44549026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).