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

C26H32F3N3O2S — CID 24892534

IUPAC2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCC(C)Sc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3S.C2HF3O2/c1-4-18(3)28-21-13-11-19(12-14-21)23-24(25-20-8-6-5-7-9-20)27-16-17(2)10-15-22(27)26-23;3-2(4,5)1(6)7/h10-16,18,20,25H,4-9H2,1-3H3;(H,6,7)
InChIKeyVCEALGFDYIVCTR-UHFFFAOYSA-N
MW507.62 g/mol
LogP7.58
Rot. Bonds6

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

2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24892534) has the molecular formula C26H32F3N3O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24892534
Molecular FormulaC26H32F3N3O2S
Molecular Weight507.62 g/mol
Exact Mass507.22
IUPAC Name2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCC(C)Sc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3S.C2HF3O2/c1-4-18(3)28-21-13-11-19(12-14-21)23-24(25-20-8-6-5-7-9-20)27-16-17(2)10-15-22(27)26-23;3-2(4,5)1(6)7/h10-16,18,20,25H,4-9H2,1-3H3;(H,6,7)
InChIKeyVCEALGFDYIVCTR-UHFFFAOYSA-N
XLogP7.58
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24892534) is 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCC(C)Sc1ccc(-c2nc3ccc(C)cn3c2NC2CCCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VCEALGFDYIVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S.C2HF3O2/c1-4-18(3)28-21-13-11-19(12-14-21)23-24(25-20-8-6-5-7-9-20)27-16-17(2)10-15-22(27)26-23;3-2(4,5)1(6)7/h10-16,18,20,25H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 507.62 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).