2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen

C34H34BClF3N9O6 — CID 158602856

IUPAC2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen
SMILESC.Nc1ccnc(-c2cccc(F)c2)c1N.Nc1ccnc(-c2cccc(F)c2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1cccc(F)c1.[H][H]
InChIInChI=1S/C11H8FN3O2.C11H10FN3.C6H6BFO2.C5H4ClN3O2.CH4.H2/c12-8-3-1-2-7(6-8)10-11(15(16)17)9(13)4-5-14-10;12-8-3-1-2-7(6-8)11-10(14)9(13)4-5-15-11;8-6-3-1-2-5(4-6)7(9)10;6-5-4(9(10)11)3(7)1-2-8-5;;/h1-6H,(H2,13,14);1-6H,14H2,(H2,13,15);1-4,9-10H;1-2H,(H2,7,8);1H4;1H
InChIKeyHVVXRZKYUBULCN-UHFFFAOYSA-N
MW767.96 g/mol
LogP6.04
Rot. Bonds5

About 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen

2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen (PubChem CID 158602856) has the molecular formula C34H34BClF3N9O6 and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen.

Molecular Properties

Compound Name2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen
PubChem CID158602856
Molecular FormulaC34H34BClF3N9O6
Molecular Weight767.96 g/mol
Exact Mass767.24
IUPAC Name2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen
SMILESC.Nc1ccnc(-c2cccc(F)c2)c1N.Nc1ccnc(-c2cccc(F)c2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1cccc(F)c1.[H][H]
InChIInChI=1S/C11H8FN3O2.C11H10FN3.C6H6BFO2.C5H4ClN3O2.CH4.H2/c12-8-3-1-2-7(6-8)10-11(15(16)17)9(13)4-5-14-10;12-8-3-1-2-7(6-8)11-10(14)9(13)4-5-15-11;8-6-3-1-2-5(4-6)7(9)10;6-5-4(9(10)11)3(7)1-2-8-5;;/h1-6H,(H2,13,14);1-6H,14H2,(H2,13,15);1-4,9-10H;1-2H,(H2,7,8);1H4;1H
InChIKeyHVVXRZKYUBULCN-UHFFFAOYSA-N
XLogP6.04
TPSA269.49 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 56.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
[2-(5-Chloro-2-fluoro-phenyl)-quinolin-4-yl]-(3-nitro-pyridin-4-yl)-amine
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2-Chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3,4-diamine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 161309463
N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
CID 3066636
4-chloro-3-nitroquinoline;3-nitro-N-octylquinolin-4-amine;octan-1-amine
CID 88659028
4-chloro-3-nitroquinoline;3-nitro-N-(1-phenylethyl)quinolin-4-amine;1-phenylethanamine
CID 88662820
N-Isobutyl-3-nitroquinolin-4-amine 4-Chloro-3-nitroquinoline
CID 90319005
1-(4-Chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene
CID 156796507
2-chloro-5-nitropyridine;N-hydroxy-6-phenylpyridin-3-amine oxide;phenylboronic acid
CID 157102788
2-Chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
CID 157142554
2-Bromo-5-nitropyridine;methane;5-nitro-2-phenylpyridine;phenylboronic acid;6-phenylpyridin-3-amine
CID 157182020
2-[(4-Aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;4-[(4-nitro-2-pyridinyl)methyl]aniline
CID 157671701

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen?
The IUPAC name of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen (CID 158602856) is 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen.
What is the SMILES notation for 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen?
The canonical SMILES for 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen is C.Nc1ccnc(-c2cccc(F)c2)c1N.Nc1ccnc(-c2cccc(F)c2)c1[N+](=O)[O-].Nc1ccnc(Cl)c1[N+](=O)[O-].OB(O)c1cccc(F)c1.[H][H].
What is the InChIKey of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen?
The InChIKey is HVVXRZKYUBULCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2.C11H10FN3.C6H6BFO2.C5H4ClN3O2.CH4.H2/c12-8-3-1-2-7(6-8)10-11(15(16)17)9(13)4-5-14-10;12-8-3-1-2-7(6-8)11-10(14)9(13)4-5-15-11;8-6-3-1-2-5(4-6)7(9)10;6-5-4(9(10)11)3(7)1-2-8-5;;/h1-6H,(H2,13,14);1-6H,14H2,(H2,13,15);1-4,9-10H;1-2H,(H2,7,8);1H4;1H.
What are the key properties of 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen?
2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen has a molecular weight of 767.96 g/mol, XLogP of 6.04, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridin-4-amine;(3-fluorophenyl)boronic acid;2-(3-fluorophenyl)-3-nitropyridin-4-amine;2-(3-fluorophenyl)pyridine-3,4-diamine;methane;molecular hydrogen is sourced from PubChem (CID 158602856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).