N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

C31H25F3N8O4 — CID 168874239

About N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (PubChem CID 168874239) has the molecular formula C31H25F3N8O4 and a molecular weight of 630.59 g/mol. Its IUPAC name is N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.

Molecular Properties

• Compound Name: N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
• PubChem CID: 168874239
• Molecular Formula: C31H25F3N8O4
• Molecular Weight: 630.59 g/mol
• Exact Mass: 630.20
• IUPAC Name: N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
• SMILES: COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\CCn1c(C)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C31H25F3N8O4/c1-19-18-37-30(42(43)44)40(19)15-14-35-24-17-28-26(16-25(24)39-23-7-5-13-36-29(23)45-2)38-22-6-3-4-8-27(22)41(28)20-9-11-21(12-10-20)46-31(32,33)34/h3-13,16-18,39H,14-15H2,1-2H3/b35-24+
• InChIKey: OHTIAZJRWNYPRF-JWHWKPFMSA-N
• XLogP: 6.19
• TPSA: 134.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

The IUPAC name of N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine (CID 168874239) is N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine.

What is the SMILES notation for N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

The canonical SMILES for N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\CCn1c(C)cnc1[N+](=O)[O-].

What is the InChIKey of N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

The InChIKey is OHTIAZJRWNYPRF-JWHWKPFMSA-N. The full InChI is InChI=1S/C31H25F3N8O4/c1-19-18-37-30(42(43)44)40(19)15-14-35-24-17-28-26(16-25(24)39-23-7-5-13-36-29(23)45-2)38-22-6-3-4-8-27(22)41(28)20-9-11-21(12-10-20)46-31(32,33)34/h3-13,16-18,39H,14-15H2,1-2H3/b35-24+.

What are the key properties of N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine?

N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine has a molecular weight of 630.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-3-pyridinyl)-3-[2-(5-methyl-2-nitroimidazol-1-yl)ethylimino]-5-[4-(trifluoromethoxy)phenyl]phenazin-2-amine is sourced from PubChem (CID 168874239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).