disodium;[[(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 phosphate

C25H20F8N5Na2O7PS — CID 140738786

IUPACdisodium;[[(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 phosphate
SMILESC[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.[Na+].[Na+]
InChIInChI=1S/C25H22F8N5O7PS.2Na/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);;/q;2*+1/p-2/t13-,19+,21-;;/m0../s1
InChIKeyVOQSWDZDVPZTQF-BSTNRRJVSA-L
MW763.47 g/mol
LogP-2.96
Rot. Bonds9

About disodium;[[(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 phosphate

disodium;[[(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 phosphate (PubChem CID 140738786) has the molecular formula C25H20F8N5Na2O7PS and a molecular weight of 763.47 g/mol. Its IUPAC name is disodium;[[(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 phosphate.

Molecular Properties

Compound Namedisodium;[[(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 phosphate
PubChem CID140738786
Molecular FormulaC25H20F8N5Na2O7PS
Molecular Weight763.47 g/mol
Exact Mass763.05
IUPAC Namedisodium;[[(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 phosphate
SMILESC[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.[Na+].[Na+]
InChIInChI=1S/C25H22F8N5O7PS.2Na/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);;/q;2*+1/p-2/t13-,19+,21-;;/m0../s1
InChIKeyVOQSWDZDVPZTQF-BSTNRRJVSA-L
XLogP-2.96
TPSA168.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.47
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 disodium;[[(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 phosphate?
The IUPAC name of disodium;[[(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 phosphate (CID 140738786) is disodium;[[(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 phosphate.
What is the SMILES notation for disodium;[[(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 phosphate?
The canonical SMILES for disodium;[[(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 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.[Na+].[Na+].
What is the InChIKey of disodium;[[(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 phosphate?
The InChIKey is VOQSWDZDVPZTQF-BSTNRRJVSA-L. The full InChI is InChI=1S/C25H22F8N5O7PS.2Na/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);;/q;2*+1/p-2/t13-,19+,21-;;/m0../s1.
What are the key properties of disodium;[[(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 phosphate?
disodium;[[(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 phosphate has a molecular weight of 763.47 g/mol, XLogP of -2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[(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 phosphate is sourced from PubChem (CID 140738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).