ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate

C25H25F3N6O3 — CID 44546691

IUPACethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C25H25F3N6O3/c1-4-37-22(35)24(2,3)34-14-18(12-31-34)16-8-9-33-20(13-29-21(33)11-16)17-6-5-7-19(10-17)32-23(36)30-15-25(26,27)28/h5-14H,4,15H2,1-3H3,(H2,30,32,36)
InChIKeyTXNNORIVSOVTRM-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.85
Rot. Bonds7

About ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate

ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate (PubChem CID 44546691) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
PubChem CID44546691
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Nameethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C25H25F3N6O3/c1-4-37-22(35)24(2,3)34-14-18(12-31-34)16-8-9-33-20(13-29-21(33)11-16)17-6-5-7-19(10-17)32-23(36)30-15-25(26,27)28/h5-14H,4,15H2,1-3H3,(H2,30,32,36)
InChIKeyTXNNORIVSOVTRM-UHFFFAOYSA-N
XLogP4.85
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate (CID 44546691) is ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate is CCOC(=O)C(C)(C)n1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
The InChIKey is TXNNORIVSOVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-4-37-22(35)24(2,3)34-14-18(12-31-34)16-8-9-33-20(13-29-21(33)11-16)17-6-5-7-19(10-17)32-23(36)30-15-25(26,27)28/h5-14H,4,15H2,1-3H3,(H2,30,32,36).
What are the key properties of ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate?
ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate has a molecular weight of 514.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 44546691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).