3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride

C54H50Br2Cl2F10N8O6S2 — CID 157277361

About 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride

3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride (PubChem CID 157277361) has the molecular formula C54H50Br2Cl2F10N8O6S2 and a molecular weight of 1391.87 g/mol. Its IUPAC name is 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride
• PubChem CID: 157277361
• Molecular Formula: C54H50Br2Cl2F10N8O6S2
• Molecular Weight: 1391.87 g/mol
• Exact Mass: 1388.09
• IUPAC Name: 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(Br)c(C3CC3)n2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
• InChI: InChI=1S/C27H24BrF5N4O3S.C21H21BrF4N4O.C6H4ClFO2S.ClH/c1-14-21(30)11-22(37(14)41(39,40)19-7-4-17(29)5-8-19)23(38)9-6-18-10-20(24(28)25(36-18)15-2-3-15)16-12-34-26(35-13-16)27(31,32)33;1-10-15(23)7-16(29-10)17(31)5-4-13-6-14(18(22)19(30-13)11-2-3-11)12-8-27-20(28-9-12)21(24,25)26;7-11(9,10)6-3-1-5(8)2-4-6;/h4-5,7-8,10,12-15,21-22H,2-3,6,9,11H2,1H3;6,8-11,15-16,29H,2-5,7H2,1H3;1-4H;1H/t14-,21+,22-;10-,15+,16-;;/m00../s1
• InChIKey: NVMAMRYOLSFDAN-RXFQQVEKSA-N
• XLogP: 12.99
• TPSA: 195.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.87
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride (CID 157277361) is 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(Br)c(C3CC3)n2)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1.

What is the InChIKey of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The InChIKey is NVMAMRYOLSFDAN-RXFQQVEKSA-N. The full InChI is InChI=1S/C27H24BrF5N4O3S.C21H21BrF4N4O.C6H4ClFO2S.ClH/c1-14-21(30)11-22(37(14)41(39,40)19-7-4-17(29)5-8-19)23(38)9-6-18-10-20(24(28)25(36-18)15-2-3-15)16-12-34-26(35-13-16)27(31,32)33;1-10-15(23)7-16(29-10)17(31)5-4-13-6-14(18(22)19(30-13)11-2-3-11)12-8-27-20(28-9-12)21(24,25)26;7-11(9,10)6-3-1-5(8)2-4-6;/h4-5,7-8,10,12-15,21-22H,2-3,6,9,11H2,1H3;6,8-11,15-16,29H,2-5,7H2,1H3;1-4H;1H/t14-,21+,22-;10-,15+,16-;;/m00../s1.

What are the key properties of 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride has a molecular weight of 1391.87 g/mol, XLogP of 12.99, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 157277361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).