1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

C39H32F6N4O5 — CID 91455358

IUPAC1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
SMILESCC(=O)c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
InChIInChI=1S/C20H17F3N2O2.C19H15F3N2O3/c1-13(26)15-6-8-25-18(12-24-19(25)11-15)16-4-2-3-14(9-16)10-17(27)5-7-20(21,22)23;20-19(21,22)6-4-15(25)9-12-2-1-3-13(8-12)16-11-23-17-10-14(18(26)27)5-7-24(16)17/h2-4,6,8-9,11-12H,5,7,10H2,1H3;1-3,5,7-8,10-11H,4,6,9H2,(H,26,27)
InChIKeyAJVUZZHDQXPSAJ-UHFFFAOYSA-N
MW750.70 g/mol
LogP8.81
Rot. Bonds12

About 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 91455358) has the molecular formula C39H32F6N4O5 and a molecular weight of 750.70 g/mol. Its IUPAC name is 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
PubChem CID91455358
Molecular FormulaC39H32F6N4O5
Molecular Weight750.70 g/mol
Exact Mass750.23
IUPAC Name1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
SMILESCC(=O)c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
InChIInChI=1S/C20H17F3N2O2.C19H15F3N2O3/c1-13(26)15-6-8-25-18(12-24-19(25)11-15)16-4-2-3-14(9-16)10-17(27)5-7-20(21,22)23;20-19(21,22)6-4-15(25)9-12-2-1-3-13(8-12)16-11-23-17-10-14(18(26)27)5-7-24(16)17/h2-4,6,8-9,11-12H,5,7,10H2,1H3;1-3,5,7-8,10-11H,4,6,9H2,(H,26,27)
InChIKeyAJVUZZHDQXPSAJ-UHFFFAOYSA-N
XLogP8.81
TPSA123.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.70
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid with MolForge

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Related Compounds

methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 157275453
1-[3-[7-(cyclopentanecarbonyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 58080734
1-[3-[7-[5-(1,1-difluoroethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 147204904
5,5,5-trifluoro-1-[3-[7-(4-propan-2-ylpyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 159734873
5,5,5-trifluoro-1-[3-[7-(4-fluoro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 157063395
5,5,5-trifluoro-1-[3-[7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 149234250
1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 162069426
1-[3-[7-(6-amino-2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 153028694
5,5,5-trifluoro-1-[3-[7-(5-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 147786851
5,5,5-trifluoro-1-[3-[7-[2-(1-methylimidazol-2-yl)ethynyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 158960784
5,5,5-trifluoro-1-[3-[7-[(Z)-2-(2-methoxyethoxy)ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 58081510
5,5,5-trifluoro-1-[3-[7-[(1-methylpiperidin-4-yl)oxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 76661878

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
The IUPAC name of 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (CID 91455358) is 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
The canonical SMILES for 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is CC(=O)c1ccn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1.
What is the InChIKey of 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
The InChIKey is AJVUZZHDQXPSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2.C19H15F3N2O3/c1-13(26)15-6-8-25-18(12-24-19(25)11-15)16-4-2-3-14(9-16)10-17(27)5-7-20(21,22)23;20-19(21,22)6-4-15(25)9-12-2-1-3-13(8-12)16-11-23-17-10-14(18(26)27)5-7-24(16)17/h2-4,6,8-9,11-12H,5,7,10H2,1H3;1-3,5,7-8,10-11H,4,6,9H2,(H,26,27).
What are the key properties of 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?
1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 750.70 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-acetylimidazo[1,2-a]pyridin-3-yl)phenyl]-5,5,5-trifluoropentan-2-one;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 91455358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).