1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one

C22H21ClF3N3O2 — CID 76661810

IUPAC1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCCl)ccn23)c1
InChIInChI=1S/C22H21ClF3N3O2/c23-8-2-10-31-28-14-17-6-9-29-20(15-27-21(29)13-17)18-4-1-3-16(11-18)12-19(30)5-7-22(24,25)26/h1,3-4,6,9,11,13-15H,2,5,7-8,10,12H2
InChIKeyHZRXDMPYQAVMAR-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.43
Rot. Bonds10

About 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one

1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one (PubChem CID 76661810) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
PubChem CID76661810
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCCl)ccn23)c1
InChIInChI=1S/C22H21ClF3N3O2/c23-8-2-10-31-28-14-17-6-9-29-20(15-27-21(29)13-17)18-4-1-3-16(11-18)12-19(30)5-7-22(24,25)26/h1,3-4,6,9,11,13-15H,2,5,7-8,10,12H2
InChIKeyHZRXDMPYQAVMAR-UHFFFAOYSA-N
XLogP5.43
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(Z)-2-[2-hydroxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 58081459
5,5,5-trifluoro-1-[3-[7-(pyridin-3-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 76661841
5,5,5-trifluoro-1-[3-[7-[(Z)-pyridin-3-ylmethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 58081497
1-[3-[7-[2-[benzyl(2-methoxyethyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 76661825
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
1-[3-[7-[3-(4-but-3-ynylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5-difluorohexan-2-one
CID 162157686
1-[3-[7-(butoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[2-(2-methoxyethoxy)ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-piperidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(pyridin-4-ylmethoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 159007184
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
1-[3-[7-(cyclopentanecarbonyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 58080734
5,5,5-trifluoro-1-[3-[7-(4-fluoro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 157063395
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one (CID 76661810) is 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one is O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCCl)ccn23)c1.
What is the InChIKey of 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?
The InChIKey is HZRXDMPYQAVMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c23-8-2-10-31-28-14-17-6-9-29-20(15-27-21(29)13-17)18-4-1-3-16(11-18)12-19(30)5-7-22(24,25)26/h1,3-4,6,9,11,13-15H,2,5,7-8,10,12H2.
What are the key properties of 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one?
1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one has a molecular weight of 451.88 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(3-chloropropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 76661810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).