1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine

C100H106Cl2F6N25O7+ — CID 162081329

IUPAC1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
SMILESCC(=O)c1cccnc1.CCNC(=O)c1cccnc1.CN(C)C(=O)c1cccnc1.CNC(=O)c1cccnc1.COc1ccncc1.Cc1ccccn1.Cc1cccnc1.Clc1ccccn1.Clc1cccnc1.Cn1ccnc1.Cn1cnnc1.FC(F)(F)c1ccccn1.FC(F)(F)c1cccnc1.NC(=O)c1cccnc1.O[n+]1ccccc1.c1ccc2[nH]cnc2c1.c1ccncc1
InChIInChI=1S/2C8H10N2O.C7H8N2O.C7H6N2.C7H7NO.2C6H4F3N.C6H6N2O.C6H7NO.2C6H7N.2C5H4ClN.C5H6NO.C5H5N.C4H6N2.C3H5N3/c1-10(2)8(11)7-4-3-5-9-6-7;1-2-10-8(11)7-4-3-5-9-6-7;1-8-7(10)6-3-2-4-9-5-6;1-2-4-7-6(3-1)8-5-9-7;1-6(9)7-3-2-4-8-5-7;7-6(8,9)5-2-1-3-10-4-5;7-6(8,9)5-3-1-2-4-10-5;7-6(9)5-2-1-3-8-4-5;1-8-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-6-2-4-5-3-6/h3-6H,1-2H3;3-6H,2H2,1H3,(H,10,11);2-5H,1H3,(H,8,10);1-5H,(H,8,9);2-5H,1H3;2*1-4H;1-4H,(H2,7,9);2-5H,1H3;2*2-5H,1H3;2*1-4H;1-5,7H;1-5H;2-4H,1H3;2-3H,1H3/q;;;;;;;;;;;;;+1;;;
InChIKeyZCJOZAQUAYZNKX-UHFFFAOYSA-N
MW1955.01 g/mol
LogP18.15
Rot. Bonds7

About 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine

1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine (PubChem CID 162081329) has the molecular formula C100H106Cl2F6N25O7+ and a molecular weight of 1955.01 g/mol. Its IUPAC name is 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
PubChem CID162081329
Molecular FormulaC100H106Cl2F6N25O7+
Molecular Weight1955.01 g/mol
Exact Mass1952.80
IUPAC Name1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
SMILESCC(=O)c1cccnc1.CCNC(=O)c1cccnc1.CN(C)C(=O)c1cccnc1.CNC(=O)c1cccnc1.COc1ccncc1.Cc1ccccn1.Cc1cccnc1.Clc1ccccn1.Clc1cccnc1.Cn1ccnc1.Cn1cnnc1.FC(F)(F)c1ccccn1.FC(F)(F)c1cccnc1.NC(=O)c1cccnc1.O[n+]1ccccc1.c1ccc2[nH]cnc2c1.c1ccncc1
InChIInChI=1S/2C8H10N2O.C7H8N2O.C7H6N2.C7H7NO.2C6H4F3N.C6H6N2O.C6H7NO.2C6H7N.2C5H4ClN.C5H6NO.C5H5N.C4H6N2.C3H5N3/c1-10(2)8(11)7-4-3-5-9-6-7;1-2-10-8(11)7-4-3-5-9-6-7;1-8-7(10)6-3-2-4-9-5-6;1-2-4-7-6(3-1)8-5-9-7;1-6(9)7-3-2-4-8-5-7;7-6(8,9)5-2-1-3-10-4-5;7-6(8,9)5-3-1-2-4-10-5;7-6(9)5-2-1-3-8-4-5;1-8-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-6-2-4-5-3-6/h3-6H,1-2H3;3-6H,2H2,1H3,(H,10,11);2-5H,1H3,(H,8,10);1-5H,(H,8,9);2-5H,1H3;2*1-4H;1-4H,(H2,7,9);2-5H,1H3;2*2-5H,1H3;2*1-4H;1-5,7H;1-5H;2-4H,1H3;2-3H,1H3/q;;;;;;;;;;;;;+1;;;
InChIKeyZCJOZAQUAYZNKX-UHFFFAOYSA-N
XLogP18.15
TPSA416.79 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds7
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.01
LogP ≤ 518.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;4-methoxypyridine;1-methoxypyridin-1-ium;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;2-methyl-1,3,4-thiadiazole;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
CID 157202553
1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;2-methyl-1,3,4-thiadiazole;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
CID 158896227
2-chloro-3-methylpyridine;2-chloro-5-methylpyridine;2-chloro-6-methylpyridine;3-chloro-5-methylpyridine;1,2-dimethylimidazole;bis(2,5-dimethylpyridine);N,6-dimethylpyridine-3-carboxamide;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,4-triazole;N-ethyl-6-methylpyridine-3-carboxamide;1-hydroxy-4-methylpyridin-1-ium;4-methoxy-3-methylpyridine;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;6-methylpyridine-3-carboxamide;1-(6-methyl-3-pyridinyl)ethanone;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;N,N,6-trimethylpyridine-3-carboxamide
CID 160542775
2-chloro-3-methylpyridine;2-chloro-5-methylpyridine;2-chloro-6-methylpyridine;3-chloro-5-methylpyridine;2,5-dimethylpyridine;N,6-dimethylpyridine-3-carboxamide;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,4-triazole;N-ethyl-6-methylpyridine-3-carboxamide;1-hydroxy-4-methylpyridin-1-ium;4-methoxy-3-methylpyridine;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;6-methylpyridine-3-carboxamide;1-(6-methyl-3-pyridinyl)ethanone;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;N,N,6-trimethylpyridine-3-carboxamide
CID 161215012
2-chloro-3-methylpyridine;2-chloro-5-methylpyridine;2-chloro-6-methylpyridine;3-chloro-5-methylpyridine;1,2-dimethylimidazole;bis(2,5-dimethylpyridine);N,6-dimethylpyridine-3-carboxamide;1,3-dimethylpyridin-1-ium;3,4-dimethyl-1,2,4-triazole;N-ethyl-6-methylpyridine-3-carboxamide;1-hydroxy-4-methylpyridin-1-ium;4-methoxy-3-methylpyridine;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;6-methylpyridine-3-carboxamide;1-(6-methyl-3-pyridinyl)ethanone;2-methyl-5-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;N,N,6-trimethylpyridine-3-carboxamide
CID 162066902

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine?
The IUPAC name of 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine (CID 162081329) is 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine.
What is the SMILES notation for 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine?
The canonical SMILES for 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine is CC(=O)c1cccnc1.CCNC(=O)c1cccnc1.CN(C)C(=O)c1cccnc1.CNC(=O)c1cccnc1.COc1ccncc1.Cc1ccccn1.Cc1cccnc1.Clc1ccccn1.Clc1cccnc1.Cn1ccnc1.Cn1cnnc1.FC(F)(F)c1ccccn1.FC(F)(F)c1cccnc1.NC(=O)c1cccnc1.O[n+]1ccccc1.c1ccc2[nH]cnc2c1.c1ccncc1.
What is the InChIKey of 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine?
The InChIKey is ZCJOZAQUAYZNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10N2O.C7H8N2O.C7H6N2.C7H7NO.2C6H4F3N.C6H6N2O.C6H7NO.2C6H7N.2C5H4ClN.C5H6NO.C5H5N.C4H6N2.C3H5N3/c1-10(2)8(11)7-4-3-5-9-6-7;1-2-10-8(11)7-4-3-5-9-6-7;1-8-7(10)6-3-2-4-9-5-6;1-2-4-7-6(3-1)8-5-9-7;1-6(9)7-3-2-4-8-5-7;7-6(8,9)5-2-1-3-10-4-5;7-6(8,9)5-3-1-2-4-10-5;7-6(9)5-2-1-3-8-4-5;1-8-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-6-2-4-5-3-6/h3-6H,1-2H3;3-6H,2H2,1H3,(H,10,11);2-5H,1H3,(H,8,10);1-5H,(H,8,9);2-5H,1H3;2*1-4H;1-4H,(H2,7,9);2-5H,1H3;2*2-5H,1H3;2*1-4H;1-5,7H;1-5H;2-4H,1H3;2-3H,1H3/q;;;;;;;;;;;;;+1;;;.
What are the key properties of 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine?
1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine has a molecular weight of 1955.01 g/mol, XLogP of 18.15, 7 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2-chloropyridine;3-chloropyridine;N,N-dimethylpyridine-3-carboxamide;N-ethylpyridine-3-carboxamide;1-hydroxypyridin-1-ium;4-methoxypyridine;1-methylimidazole;2-methylpyridine;3-methylpyridine;N-methylpyridine-3-carboxamide;4-methyl-1,2,4-triazole;pyridine;pyridine-3-carboxamide;1-pyridin-3-ylethanone;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine is sourced from PubChem (CID 162081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).