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

C24H21F6N5O6PS+ — CID 122533063

IUPAC[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)N(CO[P+](=O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F6N5O6PS/c1-13-18(26)7-21(35(13)43(39,40)17-4-2-16(25)3-5-17)22(36)34(12-41-42(37)38)11-14-6-20(31-10-19(14)27)15-8-32-23(33-9-15)24(28,29)30/h2-6,8-10,13,18,21H,7,11-12H2,1H3/p+1/t13-,18+,21-/m0/s1
InChIKeyNKQCKTIUZPJEOB-NVMYHKGLSA-O
MW652.49 g/mol
LogP3.98
Rot. Bonds9

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

[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium (PubChem CID 122533063) has the molecular formula C24H21F6N5O6PS+ and a molecular weight of 652.49 g/mol. Its IUPAC name is [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium
PubChem CID122533063
Molecular FormulaC24H21F6N5O6PS+
Molecular Weight652.49 g/mol
Exact Mass652.08
IUPAC Name[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)N(CO[P+](=O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F6N5O6PS/c1-13-18(26)7-21(35(13)43(39,40)17-4-2-16(25)3-5-17)22(36)34(12-41-42(37)38)11-14-6-20(31-10-19(14)27)15-8-32-23(33-9-15)24(28,29)30/h2-6,8-10,13,18,21H,7,11-12H2,1H3/p+1/t13-,18+,21-/m0/s1
InChIKeyNKQCKTIUZPJEOB-NVMYHKGLSA-O
XLogP3.98
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium (CID 122533063) is [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium is C[C@H]1[C@H](F)C[C@@H](C(=O)N(CO[P+](=O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium?
The InChIKey is NKQCKTIUZPJEOB-NVMYHKGLSA-O. The full InChI is InChI=1S/C24H20F6N5O6PS/c1-13-18(26)7-21(35(13)43(39,40)17-4-2-16(25)3-5-17)22(36)34(12-41-42(37)38)11-14-6-20(31-10-19(14)27)15-8-32-23(33-9-15)24(28,29)30/h2-6,8-10,13,18,21H,7,11-12H2,1H3/p+1/t13-,18+,21-/m0/s1.
What are the key properties of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium?
[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium has a molecular weight of 652.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 122533063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).