6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C17H9F4N7O3 — CID 134094302

IUPAC6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESO=[N+]([O-])c1cc(Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F4N7O3/c18-9-1-3-10(4-2-9)22-13-14(25-16-15(24-13)26-31-27-16)23-11-5-8(17(19,20)21)6-12(7-11)28(29)30/h1-7H,(H,22,24,26)(H,23,25,27)
InChIKeyJAROXBOZXRDMCL-UHFFFAOYSA-N
MW435.30 g/mol
LogP4.57
Rot. Bonds5

About 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 134094302) has the molecular formula C17H9F4N7O3 and a molecular weight of 435.30 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID134094302
Molecular FormulaC17H9F4N7O3
Molecular Weight435.30 g/mol
Exact Mass435.07
IUPAC Name6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESO=[N+]([O-])c1cc(Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F4N7O3/c18-9-1-3-10(4-2-9)22-13-14(25-16-15(24-13)26-31-27-16)23-11-5-8(17(19,20)21)6-12(7-11)28(29)30/h1-7H,(H,22,24,26)(H,23,25,27)
InChIKeyJAROXBOZXRDMCL-UHFFFAOYSA-N
XLogP4.57
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-N,6-N-bis(4-nitrophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3123790
N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
CID 73253787
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
5-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3149282
2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 3099787
5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3101473
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
6-N-(4-fluorophenyl)-5-N-[(Z)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6026197
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
5-(azepan-1-yl)-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 23932743
6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 122578371

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 134094302) is 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is O=[N+]([O-])c1cc(Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is JAROXBOZXRDMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N7O3/c18-9-1-3-10(4-2-9)22-13-14(25-16-15(24-13)26-31-27-16)23-11-5-8(17(19,20)21)6-12(7-11)28(29)30/h1-7H,(H,22,24,26)(H,23,25,27).
What are the key properties of 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 435.30 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluorophenyl)-5-N-[3-nitro-5-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 134094302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).