2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine

C28H20ClF9N12O6 — CID 158973091

IUPAC2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESCOc1cnc(Nc2ncc(C(F)(F)F)cc2N)cn1.COc1cnc(Nc2ncc(C(F)(F)F)cc2[N+](=O)[O-])cn1.O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C11H8F3N5O3.C11H10F3N5O.C6H2ClF3N2O2/c1-22-9-5-15-8(4-16-9)18-10-7(19(20)21)2-6(3-17-10)11(12,13)14;1-20-9-5-16-8(4-17-9)19-10-7(15)2-6(3-18-10)11(12,13)14;7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h2-5H,1H3,(H,15,17,18);2-5H,15H2,1H3,(H,16,18,19);1-2H
InChIKeyJOBFTRAERQWTNR-UHFFFAOYSA-N
MW826.98 g/mol
LogP7.44
Rot. Bonds8

About 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine

2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine (PubChem CID 158973091) has the molecular formula C28H20ClF9N12O6 and a molecular weight of 826.98 g/mol. Its IUPAC name is 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine
PubChem CID158973091
Molecular FormulaC28H20ClF9N12O6
Molecular Weight826.98 g/mol
Exact Mass826.12
IUPAC Name2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESCOc1cnc(Nc2ncc(C(F)(F)F)cc2N)cn1.COc1cnc(Nc2ncc(C(F)(F)F)cc2[N+](=O)[O-])cn1.O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C11H8F3N5O3.C11H10F3N5O.C6H2ClF3N2O2/c1-22-9-5-15-8(4-16-9)18-10-7(19(20)21)2-6(3-17-10)11(12,13)14;1-20-9-5-16-8(4-17-9)19-10-7(15)2-6(3-18-10)11(12,13)14;7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h2-5H,1H3,(H,15,17,18);2-5H,15H2,1H3,(H,16,18,19);1-2H
InChIKeyJOBFTRAERQWTNR-UHFFFAOYSA-N
XLogP7.44
TPSA245.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 57.44
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-chloro-3-nitro-5-(trifluoromethyl)pyridine;phosphoryl trichloride
CID 158145766
2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 70015455
1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one
CID 19915805
N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 24903266
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171864714
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487051
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
2-chloro-5-(1-methoxyethenyl)-3-nitropyridine;ethane
CID 144796230
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-nitrophenyl)hydrazine
CID 141438327
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The IUPAC name of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine (CID 158973091) is 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine.
What is the SMILES notation for 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The canonical SMILES for 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine is COc1cnc(Nc2ncc(C(F)(F)F)cc2N)cn1.COc1cnc(Nc2ncc(C(F)(F)F)cc2[N+](=O)[O-])cn1.O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The InChIKey is JOBFTRAERQWTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3.C11H10F3N5O.C6H2ClF3N2O2/c1-22-9-5-15-8(4-16-9)18-10-7(19(20)21)2-6(3-17-10)11(12,13)14;1-20-9-5-16-8(4-17-9)19-10-7(15)2-6(3-18-10)11(12,13)14;7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h2-5H,1H3,(H,15,17,18);2-5H,15H2,1H3,(H,16,18,19);1-2H.
What are the key properties of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine?
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine has a molecular weight of 826.98 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine is sourced from PubChem (CID 158973091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).