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

C25H24F5N5O6PS+ — CID 122533065

IUPAC[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium
SMILESCc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN(CO[P+](=O)O)C(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N5O6PS/c1-14-9-31-21(17-10-32-24(33-11-17)25(28,29)30)7-16(14)12-34(13-41-42(37)38)23(36)22-8-20(27)15(2)35(22)43(39,40)19-5-3-18(26)4-6-19/h3-7,9-11,15,20,22H,8,12-13H2,1-2H3/p+1/t15-,20+,22-/m0/s1
InChIKeyQVQMGGGYONDDRL-GNSUPJDDSA-O
MW648.53 g/mol
LogP4.15
Rot. Bonds9

About [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-methyl-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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium (PubChem CID 122533065) has the molecular formula C25H24F5N5O6PS+ and a molecular weight of 648.53 g/mol. Its IUPAC name is [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-methyl-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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium
PubChem CID122533065
Molecular FormulaC25H24F5N5O6PS+
Molecular Weight648.53 g/mol
Exact Mass648.11
IUPAC Name[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium
SMILESCc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN(CO[P+](=O)O)C(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N5O6PS/c1-14-9-31-21(17-10-32-24(33-11-17)25(28,29)30)7-16(14)12-34(13-41-42(37)38)23(36)22-8-20(27)15(2)35(22)43(39,40)19-5-3-18(26)4-6-19/h3-7,9-11,15,20,22H,8,12-13H2,1-2H3/p+1/t15-,20+,22-/m0/s1
InChIKeyQVQMGGGYONDDRL-GNSUPJDDSA-O
XLogP4.15
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.53
LogP ≤ 54.15
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-methyl-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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium (CID 122533065) is [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-methyl-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-methyl-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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium is Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN(CO[P+](=O)O)C(=O)[C@@H]1C[C@@H](F)[C@H](C)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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium?
The InChIKey is QVQMGGGYONDDRL-GNSUPJDDSA-O. The full InChI is InChI=1S/C25H23F5N5O6PS/c1-14-9-31-21(17-10-32-24(33-11-17)25(28,29)30)7-16(14)12-34(13-41-42(37)38)23(36)22-8-20(27)15(2)35(22)43(39,40)19-5-3-18(26)4-6-19/h3-7,9-11,15,20,22H,8,12-13H2,1-2H3/p+1/t15-,20+,22-/m0/s1.
What are the key properties of [[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-methyl-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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium has a molecular weight of 648.53 g/mol, XLogP of 4.15, 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-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 122533065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).