N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide

C₂₀H₁₅F₇N₆O₃S — CID 165414120

About N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide

N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 165414120) has the molecular formula C₂₀H₁₅F₇N₆O₃S and a molecular weight of 552.43 g/mol. Its IUPAC name is N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 165414120
• Molecular Formula: C₂₀H₁₅F₇N₆O₃S
• Molecular Weight: 552.43 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)c1c(C(F)(F)F)nc2ccccn12
• InChI: InChI=1S/C20H15F7N6O3S/c21-13-9-12(4-5-14(13)33-8-7-31(11-29-33)37(35,36)20(25,26)27)10-28-18(34)16-17(19(22,23)24)30-15-3-1-2-6-32(15)16/h1-6,9,11H,7-8,10H2,(H,28,34)
• InChIKey: LETGYLGKZXRYFF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 99.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (CID 165414120) is N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)c1c(C(F)(F)F)nc2ccccn12.

What is the InChIKey of N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is LETGYLGKZXRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7N6O3S/c21-13-9-12(4-5-14(13)33-8-7-31(11-29-33)37(35,36)20(25,26)27)10-28-18(34)16-17(19(22,23)24)30-15-3-1-2-6-32(15)16/h1-6,9,11H,7-8,10H2,(H,28,34).

What are the key properties of N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 552.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 165414120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165414120 — identifiers, structure, computed properties (public domain)

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