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

C20H17F5N6O3S — CID 165414103

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

2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 165414103) has the molecular formula C20H17F5N6O3S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 165414103
• Molecular Formula: C20H17F5N6O3S
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1)c1c(C(F)F)nc2ccccn12
• InChI: InChI=1S/C20H17F5N6O3S/c21-18(22)16-17(30-8-2-1-3-15(30)28-16)19(32)26-11-13-4-6-14(7-5-13)31-10-9-29(12-27-31)35(33,34)20(23,24)25/h1-8,12,18H,9-11H2,(H,26,32)
• InChIKey: OPNVWGIPZIPAOQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 99.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 165414103) is 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

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

The canonical SMILES for 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1)c1c(C(F)F)nc2ccccn12.

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

The InChIKey is OPNVWGIPZIPAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N6O3S/c21-18(22)16-17(30-8-2-1-3-15(30)28-16)19(32)26-11-13-4-6-14(7-5-13)31-10-9-29(12-27-31)35(33,34)20(23,24)25/h1-8,12,18H,9-11H2,(H,26,32).

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

2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 516.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 165414103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).