1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid

C26H26F3N3O3S — CID 24891816

IUPAC1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2cccc(-c3cc(C(C)=O)cs3)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3OS.C2HF3O2/c1-4-5-11-25-24-23(26-22-10-9-16(2)14-27(22)24)19-8-6-7-18(12-19)21-13-20(15-29-21)17(3)28;3-2(4,5)1(6)7/h6-10,12-15,25H,4-5,11H2,1-3H3;(H,6,7)
InChIKeyQODZEJVCVJWKNT-UHFFFAOYSA-N
MW517.57 g/mol
LogP7.09
Rot. Bonds7

About 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid

1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 24891816) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID24891816
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2cccc(-c3cc(C(C)=O)cs3)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3OS.C2HF3O2/c1-4-5-11-25-24-23(26-22-10-9-16(2)14-27(22)24)19-8-6-7-18(12-19)21-13-20(15-29-21)17(3)28;3-2(4,5)1(6)7/h6-10,12-15,25H,4-5,11H2,1-3H3;(H,6,7)
InChIKeyQODZEJVCVJWKNT-UHFFFAOYSA-N
XLogP7.09
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 24891816) is 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2cccc(-c3cc(C(C)=O)cs3)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QODZEJVCVJWKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS.C2HF3O2/c1-4-5-11-25-24-23(26-22-10-9-16(2)14-27(22)24)19-8-6-7-18(12-19)21-13-20(15-29-21)17(3)28;3-2(4,5)1(6)7/h6-10,12-15,25H,4-5,11H2,1-3H3;(H,6,7).
What are the key properties of 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 517.57 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[3-(butylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).