N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate

C34H25Cl3F3N9O7 — CID 159119054

IUPACN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1Cl.Cc1cc([N+](=O)[O-])cnc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.O=C=O
InChIInChI=1S/C20H13ClF3N5O.C7H7ClN2O2.C6H5ClN2O2.CO2/c1-10-12(6-7-16(26-10)20(22,23)24)19(30)27-11-8-13(17(21)25-9-11)18-28-14-4-2-3-5-15(14)29-18;1-12-7(11)5-2-4(9)3-10-6(5)8;1-4-2-5(9(10)11)3-8-6(4)7;2-1-3/h2-9H,1H3,(H,27,30)(H,28,29);2-3H,9H2,1H3;2-3H,1H3;
InChIKeyKFLLMTUTWWMFKY-UHFFFAOYSA-N
MW834.98 g/mol
LogP7.72
Rot. Bonds5

About N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate

N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate (PubChem CID 159119054) has the molecular formula C34H25Cl3F3N9O7 and a molecular weight of 834.98 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate
PubChem CID159119054
Molecular FormulaC34H25Cl3F3N9O7
Molecular Weight834.98 g/mol
Exact Mass833.09
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cc(N)cnc1Cl.Cc1cc([N+](=O)[O-])cnc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.O=C=O
InChIInChI=1S/C20H13ClF3N5O.C7H7ClN2O2.C6H5ClN2O2.CO2/c1-10-12(6-7-16(26-10)20(22,23)24)19(30)27-11-8-13(17(21)25-9-11)18-28-14-4-2-3-5-15(14)29-18;1-12-7(11)5-2-4(9)3-10-6(5)8;1-4-2-5(9(10)11)3-8-6(4)7;2-1-3/h2-9H,1H3,(H,27,30)(H,28,29);2-3H,9H2,1H3;2-3H,1H3;
InChIKeyKFLLMTUTWWMFKY-UHFFFAOYSA-N
XLogP7.72
TPSA238.94 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate (CID 159119054) is N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate is COC(=O)c1cc(N)cnc1Cl.Cc1cc([N+](=O)[O-])cnc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.O=C=O.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate?
The InChIKey is KFLLMTUTWWMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O.C7H7ClN2O2.C6H5ClN2O2.CO2/c1-10-12(6-7-16(26-10)20(22,23)24)19(30)27-11-8-13(17(21)25-9-11)18-28-14-4-2-3-5-15(14)29-18;1-12-7(11)5-2-4(9)3-10-6(5)8;1-4-2-5(9(10)11)3-8-6(4)7;2-1-3/h2-9H,1H3,(H,27,30)(H,28,29);2-3H,9H2,1H3;2-3H,1H3;.
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate?
N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate has a molecular weight of 834.98 g/mol, XLogP of 7.72, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;carbon dioxide;2-chloro-3-methyl-5-nitropyridine;methyl 5-amino-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 159119054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).