5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine

C14H15BrF3N5S — CID 135246325

IUPAC5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
SMILESCCSc1cc(Br)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C
InChIInChI=1S/C14H15BrF3N5S/c1-3-24-9-4-7(15)6-21-11(9)13-22-8(12(20)23(13)2)5-10(19)14(16,17)18/h4-6H,3,19-20H2,1-2H3/b10-5-
InChIKeyBQRBFKRQLPMKJR-YHYXMXQVSA-N
MW422.27 g/mol
LogP3.80
Rot. Bonds4

About 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine

5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine (PubChem CID 135246325) has the molecular formula C14H15BrF3N5S and a molecular weight of 422.27 g/mol. Its IUPAC name is 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine.

Molecular Properties

Compound Name5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
PubChem CID135246325
Molecular FormulaC14H15BrF3N5S
Molecular Weight422.27 g/mol
Exact Mass421.02
IUPAC Name5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
SMILESCCSc1cc(Br)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C
InChIInChI=1S/C14H15BrF3N5S/c1-3-24-9-4-7(15)6-21-11(9)13-22-8(12(20)23(13)2)5-10(19)14(16,17)18/h4-6H,3,19-20H2,1-2H3/b10-5-
InChIKeyBQRBFKRQLPMKJR-YHYXMXQVSA-N
XLogP3.80
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine?
The IUPAC name of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine (CID 135246325) is 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine.
What is the SMILES notation for 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine?
The canonical SMILES for 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine is CCSc1cc(Br)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C.
What is the InChIKey of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine?
The InChIKey is BQRBFKRQLPMKJR-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H15BrF3N5S/c1-3-24-9-4-7(15)6-21-11(9)13-22-8(12(20)23(13)2)5-10(19)14(16,17)18/h4-6H,3,19-20H2,1-2H3/b10-5-.
What are the key properties of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine?
5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine has a molecular weight of 422.27 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine is sourced from PubChem (CID 135246325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).