[1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane

C20H21F5N5O2PS — CID 166698127

About [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane

[1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane (PubChem CID 166698127) has the molecular formula C20H21F5N5O2PS and a molecular weight of 521.45 g/mol. Its IUPAC name is [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane.

Molecular Properties

• Compound Name: [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane
• PubChem CID: 166698127
• Molecular Formula: C20H21F5N5O2PS
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.11
• IUPAC Name: [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane
• SMILES: CCS(=O)(=O)c1cc(-c2ncccn2)cnc1-c1ncc(CC(F)(F)C(F)(P)C(C)(F)F)n1C
• InChI: InChI=1S/C20H21F5N5O2PS/c1-4-34(31,32)14-8-12(16-26-6-5-7-27-16)10-28-15(14)17-29-11-13(30(17)3)9-19(23,24)20(25,33)18(2,21)22/h5-8,10-11H,4,9,33H2,1-3H3
• InChIKey: CCHCOGVENBCYMB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 90.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane?

The IUPAC name of [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane (CID 166698127) is [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane.

What is the SMILES notation for [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane?

The canonical SMILES for [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane is CCS(=O)(=O)c1cc(-c2ncccn2)cnc1-c1ncc(CC(F)(F)C(F)(P)C(C)(F)F)n1C.

What is the InChIKey of [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane?

The InChIKey is CCHCOGVENBCYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N5O2PS/c1-4-34(31,32)14-8-12(16-26-6-5-7-27-16)10-28-15(14)17-29-11-13(30(17)3)9-19(23,24)20(25,33)18(2,21)22/h5-8,10-11H,4,9,33H2,1-3H3.

What are the key properties of [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane?

[1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane has a molecular weight of 521.45 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane is sourced from PubChem (CID 166698127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).