2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide

C19H16F2N6O4 — CID 121381946

About 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide

2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide (PubChem CID 121381946) has the molecular formula C19H16F2N6O4 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide
• PubChem CID: 121381946
• Molecular Formula: C19H16F2N6O4
• Molecular Weight: 430.37 g/mol
• Exact Mass: 430.12
• IUPAC Name: 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide
• SMILES: Nc1cc(N)c(C(=O)Nc2ccc(-c3cc4c(cc3O)OC(F)(F)O4)cn2)c(N)c1N
• InChI: InChI=1S/C19H16F2N6O4/c20-19(21)30-12-3-8(11(28)5-13(12)31-19)7-1-2-14(26-6-7)27-18(29)15-9(22)4-10(23)16(24)17(15)25/h1-6,28H,22-25H2,(H,26,27,29)
• InChIKey: ADCPFAJZWLFBCP-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 184.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.37
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide?

The IUPAC name of 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide (CID 121381946) is 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide is Nc1cc(N)c(C(=O)Nc2ccc(-c3cc4c(cc3O)OC(F)(F)O4)cn2)c(N)c1N.

What is the InChIKey of 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide?

The InChIKey is ADCPFAJZWLFBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O4/c20-19(21)30-12-3-8(11(28)5-13(12)31-19)7-1-2-14(26-6-7)27-18(29)15-9(22)4-10(23)16(24)17(15)25/h1-6,28H,22-25H2,(H,26,27,29).

What are the key properties of 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide?

2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide has a molecular weight of 430.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6-tetraamino-N-[5-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121381946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).