sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride

C28H20Br2F3N12NaO2 — CID 158448570

IUPACsodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride
SMILESF.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21.Nc1ncc(Br)nc1NCc1cc2cccnc2cc1F.O=N[O-].[Na+]
InChIInChI=1S/C14H8BrFN6.C14H11BrFN5.FH.HNO2.Na/c15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;15-12-7-19-13(17)14(21-12)20-6-9-4-8-2-1-3-18-11(8)5-10(9)16;;2-1-3;/h1-6H,7H2;1-5,7H,6H2,(H2,17,19)(H,20,21);1H;(H,2,3);/q;;;;+1/p-1
InChIKeyHDRQYHXWWGCFNI-UHFFFAOYSA-M
MW796.34 g/mol
LogP3.25
Rot. Bonds5

About sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride

sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride (PubChem CID 158448570) has the molecular formula C28H20Br2F3N12NaO2 and a molecular weight of 796.34 g/mol. Its IUPAC name is sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride.

Molecular Properties

Compound Namesodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride
PubChem CID158448570
Molecular FormulaC28H20Br2F3N12NaO2
Molecular Weight796.34 g/mol
Exact Mass794.00
IUPAC Namesodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride
SMILESF.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21.Nc1ncc(Br)nc1NCc1cc2cccnc2cc1F.O=N[O-].[Na+]
InChIInChI=1S/C14H8BrFN6.C14H11BrFN5.FH.HNO2.Na/c15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;15-12-7-19-13(17)14(21-12)20-6-9-4-8-2-1-3-18-11(8)5-10(9)16;;2-1-3;/h1-6H,7H2;1-5,7H,6H2,(H2,17,19)(H,20,21);1H;(H,2,3);/q;;;;+1/p-1
InChIKeyHDRQYHXWWGCFNI-UHFFFAOYSA-M
XLogP3.25
TPSA198.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride?
The IUPAC name of sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride (CID 158448570) is sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride.
What is the SMILES notation for sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride?
The canonical SMILES for sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride is F.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21.Nc1ncc(Br)nc1NCc1cc2cccnc2cc1F.O=N[O-].[Na+].
What is the InChIKey of sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride?
The InChIKey is HDRQYHXWWGCFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8BrFN6.C14H11BrFN5.FH.HNO2.Na/c15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;15-12-7-19-13(17)14(21-12)20-6-9-4-8-2-1-3-18-11(8)5-10(9)16;;2-1-3;/h1-6H,7H2;1-5,7H,6H2,(H2,17,19)(H,20,21);1H;(H,2,3);/q;;;;+1/p-1.
What are the key properties of sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride?
sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride has a molecular weight of 796.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-bromo-3-N-[(7-fluoroquinolin-6-yl)methyl]pyrazine-2,3-diamine;6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;nitrite;hydrofluoride is sourced from PubChem (CID 158448570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).