1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

C29H30F3N3O4 — CID 53312841

About 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 53312841) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 53312841
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-14-28-27-26(29-25-16-18(2)13-15-30(25)27)22-11-12-23(24(17-22)32-4)21-9-7-20(8-10-21)19(3)31;3-2(4,5)1(6)7/h7-13,15-17,28H,5-6,14H2,1-4H3;(H,6,7)
• InChIKey: CMAIGDCWBPPJBV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 53312841) is 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2ccc(-c3ccc(C(C)=O)cc3)c(OC)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CMAIGDCWBPPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-14-28-27-26(29-25-16-18(2)13-15-30(25)27)22-11-12-23(24(17-22)32-4)21-9-7-20(8-10-21)19(3)31;3-2(4,5)1(6)7/h7-13,15-17,28H,5-6,14H2,1-4H3;(H,6,7).

What are the key properties of 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?

1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 541.57 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).