N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C27H36F3N3O3S — CID 24891778

IUPACN-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1cc(-c2nc3cc(C)ccn3c2NCCCC)ccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-18-20(11-12-21(22)29-4)24-25(26-14-8-6-2)28-15-13-19(3)17-23(28)27-24;3-2(4,5)1(6)7/h11-13,15,17-18,26H,5-10,14,16H2,1-4H3;(H,6,7)
InChIKeyRTRJSGNYMZTHQA-UHFFFAOYSA-N
MW539.66 g/mol
LogP7.84
Rot. Bonds12

About N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24891778) has the molecular formula C27H36F3N3O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24891778
Molecular FormulaC27H36F3N3O3S
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC NameN-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1cc(-c2nc3cc(C)ccn3c2NCCCC)ccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-18-20(11-12-21(22)29-4)24-25(26-14-8-6-2)28-15-13-19(3)17-23(28)27-24;3-2(4,5)1(6)7/h11-13,15,17-18,26H,5-10,14,16H2,1-4H3;(H,6,7)
InChIKeyRTRJSGNYMZTHQA-UHFFFAOYSA-N
XLogP7.84
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 57.84
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 N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24891778) is N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCCCSc1cc(-c2nc3cc(C)ccn3c2NCCCC)ccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RTRJSGNYMZTHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-18-20(11-12-21(22)29-4)24-25(26-14-8-6-2)28-15-13-19(3)17-23(28)27-24;3-2(4,5)1(6)7/h11-13,15,17-18,26H,5-10,14,16H2,1-4H3;(H,6,7).
What are the key properties of N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 539.66 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).