N2E

C₂₃H₁₉FN₇O₂+ — CID 154573618

About N2E

N2E (PubChem CID 154573618) has the molecular formula C₂₃H₁₉FN₇O₂+ and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N2E
• PubChem CID: 154573618
• Molecular Formula: C₂₃H₁₉FN₇O₂+
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5C)c[n+]4[nH]3)c2)o1
• InChI: InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)/p+1
• InChIKey: GNVVPYCWVLCWKV-UHFFFAOYSA-O
• XLogP: 3.58
• TPSA: 113.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N2E?

The IUPAC name of N2E (CID 154573618) is N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N2E?

The canonical SMILES for N2E is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ncccc5C)c[n+]4[nH]3)c2)o1.

What is the InChIKey of N2E?

The InChIKey is GNVVPYCWVLCWKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)/p+1.

What are the key properties of N2E?

N2E has a molecular weight of 444.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N2E is sourced from PubChem (CID 154573618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154573618 — identifiers, structure, computed properties (public domain)

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