[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

C15H13BrF3N5OS — CID 176948918

About [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 176948918) has the molecular formula C15H13BrF3N5OS and a molecular weight of 448.27 g/mol. Its IUPAC name is [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
• PubChem CID: 176948918
• Molecular Formula: C15H13BrF3N5OS
• Molecular Weight: 448.27 g/mol
• Exact Mass: 447.00
• IUPAC Name: [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
• SMILES: [H]N=[S@@](=O)(CC)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C15H13BrF3N5OS/c1-3-26(20,25)11-4-8(16)6-22-13(11)14-23-9-5-12(15(17,18)19)21-7-10(9)24(14)2/h4-7,20H,3H2,1-2H3/t26-/m1/s1
• InChIKey: RTWHVDWKRPHJQK-AREMUKBSSA-N
• XLogP: 4.24
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.27
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?

The IUPAC name of [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (CID 176948918) is [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.

What is the SMILES notation for [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?

The canonical SMILES for [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is [H]N=[S@@](=O)(CC)c1cc(Br)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?

The InChIKey is RTWHVDWKRPHJQK-AREMUKBSSA-N. The full InChI is InChI=1S/C15H13BrF3N5OS/c1-3-26(20,25)11-4-8(16)6-22-13(11)14-23-9-5-12(15(17,18)19)21-7-10(9)24(14)2/h4-7,20H,3H2,1-2H3/t26-/m1/s1.

What are the key properties of [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?

[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 448.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 176948918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).