6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide

C25H21N7O4S — CID 146638978

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide (PubChem CID 146638978) has the molecular formula C25H21N7O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide
• PubChem CID: 146638978
• Molecular Formula: C25H21N7O4S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.14
• IUPAC Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide
• SMILES: [H]/N=C\c1ncc(-c2cnn(C)c2)cc1NS(=O)(=O)c1cnc2ccc(-c3ccc4c(c3)OCCO4)cn12
• InChI: InChI=1S/C25H21N7O4S/c1-31-14-19(12-29-31)18-8-20(21(10-26)27-11-18)30-37(33,34)25-13-28-24-5-3-17(15-32(24)25)16-2-4-22-23(9-16)36-7-6-35-22/h2-5,8-15,26,30H,6-7H2,1H3/b26-10-
• InChIKey: PFPVSJGQQRGCKX-KALUYTGESA-N
• XLogP: 3.37
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide?

The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide (CID 146638978) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide.

What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide?

The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide is [H]/N=C\c1ncc(-c2cnn(C)c2)cc1NS(=O)(=O)c1cnc2ccc(-c3ccc4c(c3)OCCO4)cn12.

What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide?

The InChIKey is PFPVSJGQQRGCKX-KALUYTGESA-N. The full InChI is InChI=1S/C25H21N7O4S/c1-31-14-19(12-29-31)18-8-20(21(10-26)27-11-18)30-37(33,34)25-13-28-24-5-3-17(15-32(24)25)16-2-4-22-23(9-16)36-7-6-35-22/h2-5,8-15,26,30H,6-7H2,1H3/b26-10-.

What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide?

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide has a molecular weight of 515.56 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-sulfonamide is sourced from PubChem (CID 146638978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).