2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile

C34H34FN5O6S2 — CID 158710447

About 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile

2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile (PubChem CID 158710447) has the molecular formula C34H34FN5O6S2 and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile
• PubChem CID: 158710447
• Molecular Formula: C34H34FN5O6S2
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.19
• IUPAC Name: 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile
• SMILES: CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(C(C)(C)S(C)(=O)=O)nc1.CS(=O)(=O)Cc1ccc(C#N)cn1
• InChI: InChI=1S/C26H26FN3O4S.C8H8N2O2S/c1-25(2,15-10-11-22(28-14-15)26(3,4)35(5,33)34)30-24(32)17-13-21-18(12-19(17)27)23(31)16-8-6-7-9-20(16)29-21;1-13(11,12)6-8-3-2-7(4-9)5-10-8/h6-14H,1-5H3,(H,29,31)(H,30,32);2-3,5H,6H2,1H3
• InChIKey: IIQKVZCOTNZLFV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 179.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile (CID 158710447) is 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile is CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(C(C)(C)S(C)(=O)=O)nc1.CS(=O)(=O)Cc1ccc(C#N)cn1.

What is the InChIKey of 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile?

The InChIKey is IIQKVZCOTNZLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S.C8H8N2O2S/c1-25(2,15-10-11-22(28-14-15)26(3,4)35(5,33)34)30-24(32)17-13-21-18(12-19(17)27)23(31)16-8-6-7-9-20(16)29-21;1-13(11,12)6-8-3-2-7(4-9)5-10-8/h6-14H,1-5H3,(H,29,31)(H,30,32);2-3,5H,6H2,1H3.

What are the key properties of 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile?

2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile has a molecular weight of 691.81 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[6-(2-methylsulfonylpropan-2-yl)-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide;6-(methylsulfonylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 158710447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).