3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride

C48H42Br2Cl2F10N8O6S2 — CID 157198458

About 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride

3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride (PubChem CID 157198458) has the molecular formula C48H42Br2Cl2F10N8O6S2 and a molecular weight of 1311.74 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride
• PubChem CID: 157198458
• Molecular Formula: C48H42Br2Cl2F10N8O6S2
• Molecular Weight: 1311.74 g/mol
• Exact Mass: 1308.03
• IUPAC Name: 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride
• SMILES: C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
• InChI: InChI=1S/C24H20BrF5N4O3S.C18H17BrF4N4O.C6H4ClFO2S.ClH/c1-13-19(27)9-21(34(13)38(36,37)17-5-3-16(26)4-6-17)22(35)7-2-14-8-20(31-12-18(14)25)15-10-32-23(33-11-15)24(28,29)30;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,8,10-13,19,21H,2,7,9H2,1H3;4,6-9,13,15,27H,2-3,5H2,1H3;1-4H;1H/t13-,19+,21-;9-,13+,15-;;/m00../s1
• InChIKey: IJYGKOHDVQWBIZ-CSVFETOUSA-N
• XLogP: 11.24
• TPSA: 195.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.74
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The IUPAC name of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride (CID 157198458) is 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride.

What is the SMILES notation for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The canonical SMILES for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride is C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1.

What is the InChIKey of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The InChIKey is IJYGKOHDVQWBIZ-CSVFETOUSA-N. The full InChI is InChI=1S/C24H20BrF5N4O3S.C18H17BrF4N4O.C6H4ClFO2S.ClH/c1-13-19(27)9-21(34(13)38(36,37)17-5-3-16(26)4-6-17)22(35)7-2-14-8-20(31-12-18(14)25)15-10-32-23(33-11-15)24(28,29)30;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,8,10-13,19,21H,2,7,9H2,1H3;4,6-9,13,15,27H,2-3,5H2,1H3;1-4H;1H/t13-,19+,21-;9-,13+,15-;;/m00../s1.

What are the key properties of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride has a molecular weight of 1311.74 g/mol, XLogP of 11.24, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 157198458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).