1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

C27H27F3N4O4 — CID 24891822

IUPAC1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cnccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N4O2.C2HF3O2/c1-4-5-12-27-25-24(28-23-16-26-13-14-29(23)25)20-10-11-21(22(15-20)31-3)19-8-6-18(7-9-19)17(2)30;3-2(4,5)1(6)7/h6-11,13-16,27H,4-5,12H2,1-3H3;(H,6,7)
InChIKeyLXTXDLFDBJNPCC-UHFFFAOYSA-N
MW528.53 g/mol
LogP6.12
Rot. Bonds8

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

1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 24891822) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID24891822
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cnccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N4O2.C2HF3O2/c1-4-5-12-27-25-24(28-23-16-26-13-14-29(23)25)20-10-11-21(22(15-20)31-3)19-8-6-18(7-9-19)17(2)30;3-2(4,5)1(6)7/h6-11,13-16,27H,4-5,12H2,1-3H3;(H,6,7)
InChIKeyLXTXDLFDBJNPCC-UHFFFAOYSA-N
XLogP6.12
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.12
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-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 24891822) is 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cnccn12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LXTXDLFDBJNPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C2HF3O2/c1-4-5-12-27-25-24(28-23-16-26-13-14-29(23)25)20-10-11-21(22(15-20)31-3)19-8-6-18(7-9-19)17(2)30;3-2(4,5)1(6)7/h6-11,13-16,27H,4-5,12H2,1-3H3;(H,6,7).
What are the key properties of 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 528.53 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).