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

C24H23F5N5O7PS — CID 139564105

IUPAC[[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate
SMILESC[C@H]1CC[C@@H](C(=O)N(COP(=O)(O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F5N5O7PS/c1-14-2-7-21(34(14)43(39,40)18-5-3-17(25)4-6-18)22(35)33(13-41-42(36,37)38)12-15-8-20(30-11-19(15)26)16-9-31-23(32-10-16)24(27,28)29/h3-6,8-11,14,21H,2,7,12-13H2,1H3,(H2,36,37,38)/t14-,21-/m0/s1
InChIKeyOCOYTKWGPWYBTH-QKKBWIMNSA-N
MW651.51 g/mol
LogP3.47
Rot. Bonds9

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

[[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate (PubChem CID 139564105) has the molecular formula C24H23F5N5O7PS and a molecular weight of 651.51 g/mol. Its IUPAC name is [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate
PubChem CID139564105
Molecular FormulaC24H23F5N5O7PS
Molecular Weight651.51 g/mol
Exact Mass651.10
IUPAC Name[[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate
SMILESC[C@H]1CC[C@@H](C(=O)N(COP(=O)(O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F5N5O7PS/c1-14-2-7-21(34(14)43(39,40)18-5-3-17(25)4-6-18)22(35)33(13-41-42(36,37)38)12-15-8-20(30-11-19(15)26)16-9-31-23(32-10-16)24(27,28)29/h3-6,8-11,14,21H,2,7,12-13H2,1H3,(H2,36,37,38)/t14-,21-/m0/s1
InChIKeyOCOYTKWGPWYBTH-QKKBWIMNSA-N
XLogP3.47
TPSA163.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
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,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?
The IUPAC name of [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate (CID 139564105) is [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate.
What is the SMILES notation for [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?
The canonical SMILES for [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate is C[C@H]1CC[C@@H](C(=O)N(COP(=O)(O)O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?
The InChIKey is OCOYTKWGPWYBTH-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H23F5N5O7PS/c1-14-2-7-21(34(14)43(39,40)18-5-3-17(25)4-6-18)22(35)33(13-41-42(36,37)38)12-15-8-20(30-11-19(15)26)16-9-31-23(32-10-16)24(27,28)29/h3-6,8-11,14,21H,2,7,12-13H2,1H3,(H2,36,37,38)/t14-,21-/m0/s1.
What are the key properties of [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate?
[[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate has a molecular weight of 651.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbonyl]-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 139564105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).