2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide

C43H34BrCl6F3N14O5 — CID 159281136

IUPAC2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(N)cnc1-n1cnc(Cl)c1Cl.Cc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)cnc1-n1cnc(Cl)c1Cl.Cc1cc([N+](=O)[O-])cnc1-n1cnc(Cl)c1Cl.Cc1cc([N+](=O)[O-])cnc1Br
InChIInChI=1S/C19H15Cl2F3N4O.C9H6Cl2N4O2.C9H8Cl2N4.C6H5BrN2O2/c1-11-8-14(9-25-18(11)28-10-26-16(20)17(28)21)27-15(29)7-4-12-2-5-13(6-3-12)19(22,23)24;1-5-2-6(15(16)17)3-12-9(5)14-4-13-7(10)8(14)11;1-5-2-6(12)3-13-9(5)15-4-14-7(10)8(15)11;1-4-2-5(9(10)11)3-8-6(4)7/h2-3,5-6,8-10H,4,7H2,1H3,(H,27,29);2-4H,1H3;2-4H,12H2,1H3;2-3H,1H3
InChIKeyKYXWUUCZCMPWKS-UHFFFAOYSA-N
MW1176.45 g/mol
LogP12.79
Rot. Bonds9

About 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide

2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 159281136) has the molecular formula C43H34BrCl6F3N14O5 and a molecular weight of 1176.45 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID159281136
Molecular FormulaC43H34BrCl6F3N14O5
Molecular Weight1176.45 g/mol
Exact Mass1172.01
IUPAC Name2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(N)cnc1-n1cnc(Cl)c1Cl.Cc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)cnc1-n1cnc(Cl)c1Cl.Cc1cc([N+](=O)[O-])cnc1-n1cnc(Cl)c1Cl.Cc1cc([N+](=O)[O-])cnc1Br
InChIInChI=1S/C19H15Cl2F3N4O.C9H6Cl2N4O2.C9H8Cl2N4.C6H5BrN2O2/c1-11-8-14(9-25-18(11)28-10-26-16(20)17(28)21)27-15(29)7-4-12-2-5-13(6-3-12)19(22,23)24;1-5-2-6(15(16)17)3-12-9(5)14-4-13-7(10)8(14)11;1-5-2-6(12)3-13-9(5)15-4-14-7(10)8(15)11;1-4-2-5(9(10)11)3-8-6(4)7/h2-3,5-6,8-10H,4,7H2,1H3,(H,27,29);2-4H,1H3;2-4H,12H2,1H3;2-3H,1H3
InChIKeyKYXWUUCZCMPWKS-UHFFFAOYSA-N
XLogP12.79
TPSA246.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.45
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one
CID 158026869

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 159281136) is 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide is Cc1cc(N)cnc1-n1cnc(Cl)c1Cl.Cc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)cnc1-n1cnc(Cl)c1Cl.Cc1cc([N+](=O)[O-])cnc1-n1cnc(Cl)c1Cl.Cc1cc([N+](=O)[O-])cnc1Br.
What is the InChIKey of 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KYXWUUCZCMPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O.C9H6Cl2N4O2.C9H8Cl2N4.C6H5BrN2O2/c1-11-8-14(9-25-18(11)28-10-26-16(20)17(28)21)27-15(29)7-4-12-2-5-13(6-3-12)19(22,23)24;1-5-2-6(15(16)17)3-12-9(5)14-4-13-7(10)8(14)11;1-5-2-6(12)3-13-9(5)15-4-14-7(10)8(15)11;1-4-2-5(9(10)11)3-8-6(4)7/h2-3,5-6,8-10H,4,7H2,1H3,(H,27,29);2-4H,1H3;2-4H,12H2,1H3;2-3H,1H3.
What are the key properties of 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 1176.45 g/mol, XLogP of 12.79, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 159281136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).