N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C25H32F3N3O2S — CID 24891764

IUPACN-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc(-c2nc3ccccn3c2NCCCC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3S.C2HF3O2/c1-3-5-7-10-18-27-20-14-12-19(13-15-20)22-23(24-16-6-4-2)26-17-9-8-11-21(26)25-22;3-2(4,5)1(6)7/h8-9,11-15,17,24H,3-7,10,16,18H2,1-2H3;(H,6,7)
InChIKeyZCVJIVXKVUTLEH-UHFFFAOYSA-N
MW495.61 g/mol
LogP7.52
Rot. Bonds11

About N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24891764) has the molecular formula C25H32F3N3O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24891764
Molecular FormulaC25H32F3N3O2S
Molecular Weight495.61 g/mol
Exact Mass495.22
IUPAC NameN-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc(-c2nc3ccccn3c2NCCCC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3S.C2HF3O2/c1-3-5-7-10-18-27-20-14-12-19(13-15-20)22-23(24-16-6-4-2)26-17-9-8-11-21(26)25-22;3-2(4,5)1(6)7/h8-9,11-15,17,24H,3-7,10,16,18H2,1-2H3;(H,6,7)
InChIKeyZCVJIVXKVUTLEH-UHFFFAOYSA-N
XLogP7.52
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24891764) is N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCCCSc1ccc(-c2nc3ccccn3c2NCCCC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZCVJIVXKVUTLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S.C2HF3O2/c1-3-5-7-10-18-27-20-14-12-19(13-15-20)22-23(24-16-6-4-2)26-17-9-8-11-21(26)25-22;3-2(4,5)1(6)7/h8-9,11-15,17,24H,3-7,10,16,18H2,1-2H3;(H,6,7).
What are the key properties of N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 495.61 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).