3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

C25H23F3N6O5 — CID 175047443

IUPAC3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1cc(-c2cnc3cc(-c4cnn(C5CN(C(=O)O)C5)c4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C25H23F3N6O5/c1-38-19-5-15(6-20(39-2)22(19)23(35)30-13-25(26,27)28)18-9-29-21-7-14(3-4-33(18)21)16-8-31-34(10-16)17-11-32(12-17)24(36)37/h3-10,17H,11-13H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyLOYXPDRFCABHFI-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.71
Rot. Bonds7

About 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 175047443) has the molecular formula C25H23F3N6O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
PubChem CID175047443
Molecular FormulaC25H23F3N6O5
Molecular Weight544.49 g/mol
Exact Mass544.17
IUPAC Name3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1cc(-c2cnc3cc(-c4cnn(C5CN(C(=O)O)C5)c4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C25H23F3N6O5/c1-38-19-5-15(6-20(39-2)22(19)23(35)30-13-25(26,27)28)18-9-29-21-7-14(3-4-33(18)21)16-8-31-34(10-16)17-11-32(12-17)24(36)37/h3-10,17H,11-13H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyLOYXPDRFCABHFI-UHFFFAOYSA-N
XLogP3.71
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
CID 154636349
2-methoxy-6-(methylamino)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636413
2-(2-hydroxyethylamino)-6-methoxy-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636463
4-[7-(3-hydroxy-2-methylbutan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155727737
2,6-dimethoxy-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 154636367
methyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate
CID 159801814
N-cyclopropyl-2-methoxy-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-6-(propan-2-ylamino)benzamide
CID 154636348
cyclobutylmethyl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate;2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetic acid;methane
CID 157259720
oxolan-3-yl 2-[4-[3-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]acetate
CID 158080586
4-[7-(1-amino-2-methyl-1-oxopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-N-ethyl-2,6-dimethoxybenzamide
CID 155727685
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
2,6-dimethoxy-4-[7-(3-methyl-1,2-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 154636341

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 175047443) is 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is COc1cc(-c2cnc3cc(-c4cnn(C5CN(C(=O)O)C5)c4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is LOYXPDRFCABHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5/c1-38-19-5-15(6-20(39-2)22(19)23(35)30-13-25(26,27)28)18-9-29-21-7-14(3-4-33(18)21)16-8-31-34(10-16)17-11-32(12-17)24(36)37/h3-10,17H,11-13H2,1-2H3,(H,30,35)(H,36,37).
What are the key properties of 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 544.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175047443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).