2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide

C17H14BrF3N4OS — CID 170092905

IUPAC2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide
SMILESCCSc1c(NC(=O)c2cc(C(F)(F)F)ccc2N)nc2ccc(Br)cn12
InChIInChI=1S/C17H14BrF3N4OS/c1-2-27-16-14(23-13-6-4-10(18)8-25(13)16)24-15(26)11-7-9(17(19,20)21)3-5-12(11)22/h3-8H,2,22H2,1H3,(H,24,26)
InChIKeyYBQXUOYMGCTYFL-UHFFFAOYSA-N
MW459.29 g/mol
LogP5.06
Rot. Bonds4

About 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide

2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 170092905) has the molecular formula C17H14BrF3N4OS and a molecular weight of 459.29 g/mol. Its IUPAC name is 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID170092905
Molecular FormulaC17H14BrF3N4OS
Molecular Weight459.29 g/mol
Exact Mass458.00
IUPAC Name2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide
SMILESCCSc1c(NC(=O)c2cc(C(F)(F)F)ccc2N)nc2ccc(Br)cn12
InChIInChI=1S/C17H14BrF3N4OS/c1-2-27-16-14(23-13-6-4-10(18)8-25(13)16)24-15(26)11-7-9(17(19,20)21)3-5-12(11)22/h3-8H,2,22H2,1H3,(H,24,26)
InChIKeyYBQXUOYMGCTYFL-UHFFFAOYSA-N
XLogP5.06
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide (CID 170092905) is 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide is CCSc1c(NC(=O)c2cc(C(F)(F)F)ccc2N)nc2ccc(Br)cn12.
What is the InChIKey of 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is YBQXUOYMGCTYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4OS/c1-2-27-16-14(23-13-6-4-10(18)8-25(13)16)24-15(26)11-7-9(17(19,20)21)3-5-12(11)22/h3-8H,2,22H2,1H3,(H,24,26).
What are the key properties of 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide?
2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 459.29 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170092905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).