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

C27H34F3N3O3S — CID 24891774

IUPACN-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3OS.C2HF3O2/c1-4-5-14-26-25-24(27-23-16-18(2)13-15-28(23)25)19-11-12-21(29-3)22(17-19)30-20-9-7-6-8-10-20;3-2(4,5)1(6)7/h11-13,15-17,20,26H,4-10,14H2,1-3H3;(H,6,7)
InChIKeyAPUSVHDPXSJRQJ-UHFFFAOYSA-N
MW537.65 g/mol
LogP7.59
Rot. Bonds8

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

N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24891774) has the molecular formula C27H34F3N3O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24891774
Molecular FormulaC27H34F3N3O3S
Molecular Weight537.65 g/mol
Exact Mass537.23
IUPAC NameN-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33N3OS.C2HF3O2/c1-4-5-14-26-25-24(27-23-16-18(2)13-15-28(23)25)19-11-12-21(29-3)22(17-19)30-20-9-7-6-8-10-20;3-2(4,5)1(6)7/h11-13,15-17,20,26H,4-10,14H2,1-3H3;(H,6,7)
InChIKeyAPUSVHDPXSJRQJ-UHFFFAOYSA-N
XLogP7.59
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24891774) is N-butyl-2-(3-cyclohexylsulfanyl-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-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is CCCCNc1c(-c2ccc(OC)c(SC3CCCCC3)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is APUSVHDPXSJRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS.C2HF3O2/c1-4-5-14-26-25-24(27-23-16-18(2)13-15-28(23)25)19-11-12-21(29-3)22(17-19)30-20-9-7-6-8-10-20;3-2(4,5)1(6)7/h11-13,15-17,20,26H,4-10,14H2,1-3H3;(H,6,7).
What are the key properties of N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 537.65 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).