1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid

C26H26F3N3O4S — CID 53313035

IUPAC1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(-c3cc(C(C)=O)cs3)c(OC)c2)nc2ccccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O2S.C2HF3O2/c1-4-5-11-25-24-23(26-22-8-6-7-12-27(22)24)17-9-10-19(20(13-17)29-3)21-14-18(15-30-21)16(2)28;3-2(4,5)1(6)7/h6-10,12-15,25H,4-5,11H2,1-3H3;(H,6,7)
InChIKeyYXISKIOPWVHWKL-UHFFFAOYSA-N
MW533.57 g/mol
LogP6.79
Rot. Bonds8

About 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid

1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 53313035) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID53313035
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(-c3cc(C(C)=O)cs3)c(OC)c2)nc2ccccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O2S.C2HF3O2/c1-4-5-11-25-24-23(26-22-8-6-7-12-27(22)24)17-9-10-19(20(13-17)29-3)21-14-18(15-30-21)16(2)28;3-2(4,5)1(6)7/h6-10,12-15,25H,4-5,11H2,1-3H3;(H,6,7)
InChIKeyYXISKIOPWVHWKL-UHFFFAOYSA-N
XLogP6.79
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 53313035) is 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2ccc(-c3cc(C(C)=O)cs3)c(OC)c2)nc2ccccn12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YXISKIOPWVHWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S.C2HF3O2/c1-4-5-11-25-24-23(26-22-8-6-7-12-27(22)24)17-9-10-19(20(13-17)29-3)21-14-18(15-30-21)16(2)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-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 533.57 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).