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

C23H21F4N7O4S — CID 166010460

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

2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 166010460) has the molecular formula C23H21F4N7O4S and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 166010460
• Molecular Formula: C23H21F4N7O4S
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.13
• IUPAC Name: 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc2nc(CC)c(C(=O)NCc3ccc(N4CCN(S(=O)(=O)C(F)(F)F)C(OC)=N4)c(F)c3)n2c1
• InChI: InChI=1S/C23H21F4N7O4S/c1-4-17-20(32-13-15(28-2)6-8-19(32)30-17)21(35)29-12-14-5-7-18(16(24)11-14)33-9-10-34(22(31-33)38-3)39(36,37)23(25,26)27/h5-8,11,13H,4,9-10,12H2,1,3H3,(H,29,35)
• InChIKey: XCPFBPJOOJWWNW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 112.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide (CID 166010460) is 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide.

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

The canonical SMILES for 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide is [C-]#[N+]c1ccc2nc(CC)c(C(=O)NCc3ccc(N4CCN(S(=O)(=O)C(F)(F)F)C(OC)=N4)c(F)c3)n2c1.

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

The InChIKey is XCPFBPJOOJWWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O4S/c1-4-17-20(32-13-15(28-2)6-8-19(32)30-17)21(35)29-12-14-5-7-18(16(24)11-14)33-9-10-34(22(31-33)38-3)39(36,37)23(25,26)27/h5-8,11,13H,4,9-10,12H2,1,3H3,(H,29,35).

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

2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 567.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-isocyanoimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 166010460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).