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

C30H32F3N3O3S — CID 24891792

IUPACN-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2nc3ccc(C)cn3c2NCc2ccccc2)ccc1SC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N3OS.C2HF3O2/c1-20-13-16-26-30-27(28(31(26)19-20)29-18-21-9-5-3-6-10-21)22-14-15-25(24(17-22)32-2)33-23-11-7-4-8-12-23;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3;(H,6,7)
InChIKeyWNTLRFPHHHAJBP-UHFFFAOYSA-N
MW571.67 g/mol
LogP7.99
Rot. Bonds7

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

N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 24891792) has the molecular formula C30H32F3N3O3S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID24891792
Molecular FormulaC30H32F3N3O3S
Molecular Weight571.67 g/mol
Exact Mass571.21
IUPAC NameN-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2nc3ccc(C)cn3c2NCc2ccccc2)ccc1SC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N3OS.C2HF3O2/c1-20-13-16-26-30-27(28(31(26)19-20)29-18-21-9-5-3-6-10-21)22-14-15-25(24(17-22)32-2)33-23-11-7-4-8-12-23;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3;(H,6,7)
InChIKeyWNTLRFPHHHAJBP-UHFFFAOYSA-N
XLogP7.99
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 24891792) is N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is COc1cc(-c2nc3ccc(C)cn3c2NCc2ccccc2)ccc1SC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WNTLRFPHHHAJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS.C2HF3O2/c1-20-13-16-26-30-27(28(31(26)19-20)29-18-21-9-5-3-6-10-21)22-14-15-25(24(17-22)32-2)33-23-11-7-4-8-12-23;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3;(H,6,7).
What are the key properties of N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 571.67 g/mol, XLogP of 7.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-cyclohexylsulfanyl-3-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).