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

C40H35ClF12N12O7S2 — CID 167584394

IUPAC2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
SMILESCl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1)c1c(C(F)(F)F)nc2ccccn12.O=C(O)c1c(C(F)(F)F)nc2ccccn12
InChIInChI=1S/C20H16F6N6O3S.C11H13F3N4O2S.C9H5F3N2O2.ClH/c21-19(22,23)17-16(31-8-2-1-3-15(31)29-17)18(33)27-11-13-4-6-14(7-5-13)32-10-9-30(12-28-32)36(34,35)20(24,25)26;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7;/h1-8,12H,9-11H2,(H,27,33);1-4,8H,5-7,15H2;1-4H,(H,15,16);1H
InChIKeyDMZMMWAAUILICH-UHFFFAOYSA-N
MW1123.36 g/mol
LogP6.73
Rot. Bonds9

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

2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride (PubChem CID 167584394) has the molecular formula C40H35ClF12N12O7S2 and a molecular weight of 1123.36 g/mol. Its IUPAC name is 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
PubChem CID167584394
Molecular FormulaC40H35ClF12N12O7S2
Molecular Weight1123.36 g/mol
Exact Mass1122.17
IUPAC Name2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
SMILESCl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1)c1c(C(F)(F)F)nc2ccccn12.O=C(O)c1c(C(F)(F)F)nc2ccccn12
InChIInChI=1S/C20H16F6N6O3S.C11H13F3N4O2S.C9H5F3N2O2.ClH/c21-19(22,23)17-16(31-8-2-1-3-15(31)29-17)18(33)27-11-13-4-6-14(7-5-13)32-10-9-30(12-28-32)36(34,35)20(24,25)26;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7;/h1-8,12H,9-11H2,(H,27,33);1-4,8H,5-7,15H2;1-4H,(H,15,16);1H
InChIKeyDMZMMWAAUILICH-UHFFFAOYSA-N
XLogP6.73
TPSA232.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.36
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Related Compounds

2-ethyl-6-pyrrolidin-1-yl-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 156160252
Methyl 1-[4-[[(2-ethyl-6-methyl-imidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]phenyl]-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazine-3-carboxylate
CID 165126372
2-(difluoromethyl)-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165414091
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
2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165414119
7,8-dideuterio-6-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;7,8-dideuterio-6-methyl-2-(trideuteriomethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;ethyl 7,8-dideuterio-6-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxylate;ethyl 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylate;[4-(trifluoromethyl)phenyl]methanamine
CID 157389156
N-pyridin-3-yl-2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxamide;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid
CID 157810433
4-[6-(4-Fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxylic acid
CID 158445405
8-amino-6-(3-fluorophenyl)-N-methyl-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxamide;8-amino-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 158503217
Chloromethane;2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 161083261
2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyridine-3-carboxamide;2-ethyl-7-methylimidazo[1,2-a]pyridine-3-carboxylic acid;2-ethyl-7-methyl-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;methane;[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;dihydrochloride
CID 167545347
2-(difluoromethyl)-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide;2-(difluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylic acid;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
CID 167552488

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride (CID 167584394) is 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride is Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1.O=C(NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)cc1)c1c(C(F)(F)F)nc2ccccn12.O=C(O)c1c(C(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
The InChIKey is DMZMMWAAUILICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N6O3S.C11H13F3N4O2S.C9H5F3N2O2.ClH/c21-19(22,23)17-16(31-8-2-1-3-15(31)29-17)18(33)27-11-13-4-6-14(7-5-13)32-10-9-30(12-28-32)36(34,35)20(24,25)26;12-11(13,14)21(19,20)17-5-6-18(16-8-17)10-3-1-9(7-15)2-4-10;10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7;/h1-8,12H,9-11H2,(H,27,33);1-4,8H,5-7,15H2;1-4H,(H,15,16);1H.
What are the key properties of 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride has a molecular weight of 1123.36 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid;[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;2-(trifluoromethyl)-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 167584394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).