[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate

C25H22F8N5O7PS — CID 122514834

About [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate

[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate (PubChem CID 122514834) has the molecular formula C25H22F8N5O7PS and a molecular weight of 719.50 g/mol. Its IUPAC name is [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate
• PubChem CID: 122514834
• Molecular Formula: C25H22F8N5O7PS
• Molecular Weight: 719.50 g/mol
• Exact Mass: 719.08
• IUPAC Name: [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)N(COP(=O)(O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H22F8N5O7PS/c1-13-19(27)7-21(38(13)47(43,44)17-4-2-16(26)3-5-17)22(39)37(12-45-46(40,41)42)11-14-6-20(34-10-18(14)24(28,29)30)15-8-35-23(36-9-15)25(31,32)33/h2-6,8-10,13,19,21H,7,11-12H2,1H3,(H2,40,41,42)/t13-,19+,21-/m0/s1
• InChIKey: GVGPHJVPPUXZJI-NQZBTDCJSA-N
• XLogP: 4.30
• TPSA: 163.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?

The IUPAC name of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate (CID 122514834) is [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate.

What is the SMILES notation for [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?

The canonical SMILES for [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate is C[C@H]1[C@H](F)C[C@@H](C(=O)N(COP(=O)(O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?

The InChIKey is GVGPHJVPPUXZJI-NQZBTDCJSA-N. The full InChI is InChI=1S/C25H22F8N5O7PS/c1-13-19(27)7-21(38(13)47(43,44)17-4-2-16(26)3-5-17)22(39)37(12-45-46(40,41)42)11-14-6-20(34-10-18(14)24(28,29)30)15-8-35-23(36-9-15)25(31,32)33/h2-6,8-10,13,19,21H,7,11-12H2,1H3,(H2,40,41,42)/t13-,19+,21-/m0/s1.

What are the key properties of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?

[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate has a molecular weight of 719.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 122514834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).