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

C42H37ClF14N12O9S2 — CID 167585472

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

[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 167585472) has the molecular formula C42H37ClF14N12O9S2 and a molecular weight of 1219.39 g/mol. Its IUPAC name is [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 167585472
• Molecular Formula: C42H37ClF14N12O9S2
• Molecular Weight: 1219.39 g/mol
• Exact Mass: 1218.17
• IUPAC Name: [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride
• SMILES: COC1=NN(c2ccc(CN)cc2F)CCN1S(=O)(=O)C(F)(F)F.COC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F.Cl.O=C(O)c1c(C(F)(F)F)nc2ccccn12
• InChI: InChI=1S/C21H17F7N6O4S.C12H14F4N4O3S.C9H5F3N2O2.ClH/c1-38-19-31-33(8-9-34(19)39(36,37)21(26,27)28)14-6-5-12(10-13(14)22)11-29-18(35)16-17(20(23,24)25)30-15-4-2-3-7-32(15)16;1-23-11-18-19(10-3-2-8(7-17)6-9(10)13)4-5-20(11)24(21,22)12(14,15)16;10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7;/h2-7,10H,8-9,11H2,1H3,(H,29,35);2-3,6H,4-5,7,17H2,1H3;1-4H,(H,15,16);1H
• InChIKey: KZZDSTRYYFYHIM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 251.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.39
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride (CID 167585472) is [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride is COC1=NN(c2ccc(CN)cc2F)CCN1S(=O)(=O)C(F)(F)F.COC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F.Cl.O=C(O)c1c(C(F)(F)F)nc2ccccn12.

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

The InChIKey is KZZDSTRYYFYHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7N6O4S.C12H14F4N4O3S.C9H5F3N2O2.ClH/c1-38-19-31-33(8-9-34(19)39(36,37)21(26,27)28)14-6-5-12(10-13(14)22)11-29-18(35)16-17(20(23,24)25)30-15-4-2-3-7-32(15)16;1-23-11-18-19(10-3-2-8(7-17)6-9(10)13)4-5-20(11)24(21,22)12(14,15)16;10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7;/h2-7,10H,8-9,11H2,1H3,(H,29,35);2-3,6H,4-5,7,17H2,1H3;1-4H,(H,15,16);1H.

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

[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1219.39 g/mol, XLogP of 6.96, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide;2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167585472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).