2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C25H32F3N3O3S — CID 24892470

IUPAC2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3OS.C2HF3O2/c1-6-8-13-24-23-22(25-21-12-9-16(3)15-26(21)23)18-10-11-20(19(14-18)27-5)28-17(4)7-2;3-2(4,5)1(6)7/h9-12,14-15,17,24H,6-8,13H2,1-5H3;(H,6,7)
InChIKeySVFQSGBEYBKLMW-UHFFFAOYSA-N
MW511.61 g/mol
LogP7.05
Rot. Bonds9

About 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24892470) has the molecular formula C25H32F3N3O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24892470
Molecular FormulaC25H32F3N3O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3OS.C2HF3O2/c1-6-8-13-24-23-22(25-21-12-9-16(3)15-26(21)23)18-10-11-20(19(14-18)27-5)28-17(4)7-2;3-2(4,5)1(6)7/h9-12,14-15,17,24H,6-8,13H2,1-5H3;(H,6,7)
InChIKeySVFQSGBEYBKLMW-UHFFFAOYSA-N
XLogP7.05
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 57.05
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 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24892470) is 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SVFQSGBEYBKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS.C2HF3O2/c1-6-8-13-24-23-22(25-21-12-9-16(3)15-26(21)23)18-10-11-20(19(14-18)27-5)28-17(4)7-2;3-2(4,5)1(6)7/h9-12,14-15,17,24H,6-8,13H2,1-5H3;(H,6,7).
What are the key properties of 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 511.61 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).