ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine

C21H27F4N3S — CID 177189295

IUPACethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
SMILESCC.CC.Cc1ccc(C(N(C)Sc2ccn3ccnc3c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H15F4N3S.2C2H6/c1-11-3-4-12(9-14(11)18)16(17(19,20)21)23(2)25-13-5-7-24-8-6-22-15(24)10-13;2*1-2/h3-10,16H,1-2H3;2*1-2H3
InChIKeyQCALGSYNBNXGJK-UHFFFAOYSA-N
MW429.53 g/mol
LogP7.08
Rot. Bonds4

About ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine

ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine (PubChem CID 177189295) has the molecular formula C21H27F4N3S and a molecular weight of 429.53 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine.

Molecular Properties

Compound Nameethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
PubChem CID177189295
Molecular FormulaC21H27F4N3S
Molecular Weight429.53 g/mol
Exact Mass429.19
IUPAC Nameethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
SMILESCC.CC.Cc1ccc(C(N(C)Sc2ccn3ccnc3c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H15F4N3S.2C2H6/c1-11-3-4-12(9-14(11)18)16(17(19,20)21)23(2)25-13-5-7-24-8-6-22-15(24)10-13;2*1-2/h3-10,16H,1-2H3;2*1-2H3
InChIKeyQCALGSYNBNXGJK-UHFFFAOYSA-N
XLogP7.08
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine?
The IUPAC name of ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine (CID 177189295) is ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine.
What is the SMILES notation for ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine?
The canonical SMILES for ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine is CC.CC.Cc1ccc(C(N(C)Sc2ccn3ccnc3c2)C(F)(F)F)cc1F.
What is the InChIKey of ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine?
The InChIKey is QCALGSYNBNXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3S.2C2H6/c1-11-3-4-12(9-14(11)18)16(17(19,20)21)23(2)25-13-5-7-24-8-6-22-15(24)10-13;2*1-2/h3-10,16H,1-2H3;2*1-2H3.
What are the key properties of ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine?
ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine has a molecular weight of 429.53 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine is sourced from PubChem (CID 177189295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).