2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C23H27ClF3N3O2S — CID 53299548

IUPAC2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2cccc(SC(C)CC)c2)nc2ccc(Cl)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN3S.C2HF3O2/c1-4-6-12-23-21-20(24-19-11-10-17(22)14-25(19)21)16-8-7-9-18(13-16)26-15(3)5-2;3-2(4,5)1(6)7/h7-11,13-15,23H,4-6,12H2,1-3H3;(H,6,7)
InChIKeyBHZRAWLSAGRPME-UHFFFAOYSA-N
MW502.00 g/mol
LogP7.39
Rot. Bonds8

About 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 53299548) has the molecular formula C23H27ClF3N3O2S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID53299548
Molecular FormulaC23H27ClF3N3O2S
Molecular Weight502.00 g/mol
Exact Mass501.15
IUPAC Name2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2cccc(SC(C)CC)c2)nc2ccc(Cl)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN3S.C2HF3O2/c1-4-6-12-23-21-20(24-19-11-10-17(22)14-25(19)21)16-8-7-9-18(13-16)26-15(3)5-2;3-2(4,5)1(6)7/h7-11,13-15,23H,4-6,12H2,1-3H3;(H,6,7)
InChIKeyBHZRAWLSAGRPME-UHFFFAOYSA-N
XLogP7.39
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 57.39
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 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 53299548) is 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2cccc(SC(C)CC)c2)nc2ccc(Cl)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BHZRAWLSAGRPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3S.C2HF3O2/c1-4-6-12-23-21-20(24-19-11-10-17(22)14-25(19)21)16-8-7-9-18(13-16)26-15(3)5-2;3-2(4,5)1(6)7/h7-11,13-15,23H,4-6,12H2,1-3H3;(H,6,7).
What are the key properties of 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 502.00 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-ylsulfanylphenyl)-N-butyl-6-chloroimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53299548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).