[[(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]methyl dihydrogen phosphate

C24H22F6N5O7PS — CID 122455912

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]methyl dihydrogen 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)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F6N5O7PS/c1-13-18(26)7-21(35(13)44(40,41)17-4-2-16(25)3-5-17)22(36)34(12-42-43(37,38)39)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,(H2,37,38,39)/t13-,18+,21-/m0/s1
InChIKeyYKHKSYZMPHHMBA-NVMYHKGLSA-N
MW669.50 g/mol
LogP3.42
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]methyl dihydrogen phosphate

[[(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]methyl dihydrogen phosphate (PubChem CID 122455912) has the molecular formula C24H22F6N5O7PS and a molecular weight of 669.50 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]methyl dihydrogen phosphate.

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]methyl dihydrogen phosphate
PubChem CID122455912
Molecular FormulaC24H22F6N5O7PS
Molecular Weight669.50 g/mol
Exact Mass669.09
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]methyl dihydrogen 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)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F6N5O7PS/c1-13-18(26)7-21(35(13)44(40,41)17-4-2-16(25)3-5-17)22(36)34(12-42-43(37,38)39)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,(H2,37,38,39)/t13-,18+,21-/m0/s1
InChIKeyYKHKSYZMPHHMBA-NVMYHKGLSA-N
XLogP3.42
TPSA163.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.50
LogP ≤ 53.42
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'}

Analyze [[(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]methyl dihydrogen phosphate with MolForge

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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]methyl dihydrogen phosphate?
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]methyl dihydrogen phosphate (CID 122455912) 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]methyl dihydrogen phosphate.
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]methyl dihydrogen phosphate?
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]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)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]methyl dihydrogen phosphate?
The InChIKey is YKHKSYZMPHHMBA-NVMYHKGLSA-N. The full InChI is InChI=1S/C24H22F6N5O7PS/c1-13-18(26)7-21(35(13)44(40,41)17-4-2-16(25)3-5-17)22(36)34(12-42-43(37,38)39)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,(H2,37,38,39)/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]methyl dihydrogen phosphate?
[[(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]methyl dihydrogen phosphate has a molecular weight of 669.50 g/mol, XLogP of 3.42, 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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 122455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).