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

C31H32F3N3O4 — CID 24892538

IUPAC1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2nc3cc(C)ccn3c2NC2CCCCC2)ccc1-c1ccc(C(C)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O2.C2HF3O2/c1-19-15-16-32-27(17-19)31-28(29(32)30-24-7-5-4-6-8-24)23-13-14-25(26(18-23)34-3)22-11-9-21(10-12-22)20(2)33;3-2(4,5)1(6)7/h9-18,24,30H,4-8H2,1-3H3;(H,6,7)
InChIKeyAJYRMRMITRLKSL-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.57
Rot. Bonds6

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

1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 24892538) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID24892538
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2nc3cc(C)ccn3c2NC2CCCCC2)ccc1-c1ccc(C(C)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3O2.C2HF3O2/c1-19-15-16-32-27(17-19)31-28(29(32)30-24-7-5-4-6-8-24)23-13-14-25(26(18-23)34-3)22-11-9-21(10-12-22)20(2)33;3-2(4,5)1(6)7/h9-18,24,30H,4-8H2,1-3H3;(H,6,7)
InChIKeyAJYRMRMITRLKSL-UHFFFAOYSA-N
XLogP7.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(cyclohexylamino)-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-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 24892538) is 1-[4-[4-[3-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid is COc1cc(-c2nc3cc(C)ccn3c2NC2CCCCC2)ccc1-c1ccc(C(C)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AJYRMRMITRLKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2.C2HF3O2/c1-19-15-16-32-27(17-19)31-28(29(32)30-24-7-5-4-6-8-24)23-13-14-25(26(18-23)34-3)22-11-9-21(10-12-22)20(2)33;3-2(4,5)1(6)7/h9-18,24,30H,4-8H2,1-3H3;(H,6,7).
What are the key properties of 1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 567.61 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).