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

C34H25Cl3F3N9O7 — CID 160651282

IUPACN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine
SMILESCc1cc(N)cnc1Cl.Cc1cc([N+](=O)[O-])cnc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.O=C=O.O=C=O
InChIInChI=1S/C20H13ClF3N5O.C6H5ClN2O2.C6H7ClN2.2CO2/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;1-4-2-5(9(10)11)3-8-6(4)7;1-4-2-5(8)3-9-6(4)7;2*2-1-3/h2-9H,1H3,(H,27,30)(H,28,29);2-3H,1H3;2-3H,8H2,1H3;;
InChIKeyRKLLHGJCRORDKA-UHFFFAOYSA-N
MW834.98 g/mol
LogP7.66
Rot. Bonds4

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

N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine (PubChem CID 160651282) 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;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine
PubChem CID160651282
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;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine
SMILESCc1cc(N)cnc1Cl.Cc1cc([N+](=O)[O-])cnc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.O=C=O.O=C=O
InChIInChI=1S/C20H13ClF3N5O.C6H5ClN2O2.C6H7ClN2.2CO2/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;1-4-2-5(9(10)11)3-8-6(4)7;1-4-2-5(8)3-9-6(4)7;2*2-1-3/h2-9H,1H3,(H,27,30)(H,28,29);2-3H,1H3;2-3H,8H2,1H3;;
InChIKeyRKLLHGJCRORDKA-UHFFFAOYSA-N
XLogP7.66
TPSA246.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 57.66
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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Related Compounds

[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-[4-(3H-imidazo[4,5-c]pyridin-2-yl)piperidin-1-yl]methanone
CID 134796711
[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 134799500
N-[4-chloro-3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11554512
N-[4-chloro-3-(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11576342
N-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11647675
N-[5-(1H-benzimidazol-2-yl)-6-chloropyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11683442
5-chloro-N-ethyl-6-[6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-3-yl]pyridine-3-carboxamide
CID 25061199
N-[4-(1H-benzimidazol-2-yl)-5-chloropyridin-2-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 59515625
N-[6-chloro-5-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 59515629
N-[6-chloro-5-(1-methylbenzimidazol-2-yl)pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 59515631
N-[5-chloro-4-(1-methylbenzimidazol-2-yl)pyridin-2-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 59515635
N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 90403576

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;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine (CID 160651282) is N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine is Cc1cc(N)cnc1Cl.Cc1cc([N+](=O)[O-])cnc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cnc(Cl)c(-c2nc3ccccc3[nH]2)c1.O=C=O.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;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine?
The InChIKey is RKLLHGJCRORDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O.C6H5ClN2O2.C6H7ClN2.2CO2/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;1-4-2-5(9(10)11)3-8-6(4)7;1-4-2-5(8)3-9-6(4)7;2*2-1-3/h2-9H,1H3,(H,27,30)(H,28,29);2-3H,1H3;2-3H,8H2,1H3;;.
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine?
N-[5-(1H-benzimidazol-2-yl)-6-chloro-3-pyridinyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine has a molecular weight of 834.98 g/mol, XLogP of 7.66, 4 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;bis(carbon dioxide);2-chloro-3-methyl-5-nitropyridine;6-chloro-5-methylpyridin-3-amine is sourced from PubChem (CID 160651282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).