(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide

C24H20F6N5O5PS — CID 122532984

About (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide (PubChem CID 122532984) has the molecular formula C24H20F6N5O5PS and a molecular weight of 635.48 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 122532984
• Molecular Formula: C24H20F6N5O5PS
• Molecular Weight: 635.48 g/mol
• Exact Mass: 635.08
• IUPAC Name: (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)N(COP=O)Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20F6N5O5PS/c1-13-18(26)7-21(35(13)42(38,39)17-4-2-16(25)3-5-17)22(36)34(12-40-41-37)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/t13-,18+,21-/m0/s1
• InChIKey: VNMLCKPZFLMNJK-NVMYHKGLSA-N
• XLogP: 4.53
• TPSA: 122.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide (CID 122532984) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)N(COP=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-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide?

The InChIKey is VNMLCKPZFLMNJK-NVMYHKGLSA-N. The full InChI is InChI=1S/C24H20F6N5O5PS/c1-13-18(26)7-21(35(13)42(38,39)17-4-2-16(25)3-5-17)22(36)34(12-40-41-37)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/t13-,18+,21-/m0/s1.

What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide?

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 635.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 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-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-N-(phosphorosooxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122532984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).