3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride

C50H54BrClF10N6O6S2 — CID 159060381

About 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride

3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride (PubChem CID 159060381) has the molecular formula C50H54BrClF10N6O6S2 and a molecular weight of 1204.49 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride
• PubChem CID: 159060381
• Molecular Formula: C50H54BrClF10N6O6S2
• Molecular Weight: 1204.49 g/mol
• Exact Mass: 1202.23
• IUPAC Name: 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride
• SMILES: Cl.FC1(F)CC12CCNCC2.O=C(CCc1cc(Br)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(N2CCC3(CC2)CC3(F)F)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H26F5N3O3S.C18H16BrF3N2O3S.C7H11F2N.ClH/c26-16-1-4-19(5-2-16)37(35,36)33-14-17(27)11-22(33)23(34)6-3-18-12-21(20(28)13-31-18)32-9-7-24(8-10-32)15-25(24,29)30;19-15-8-13(23-9-16(15)22)3-6-18(25)17-7-12(21)10-24(17)28(26,27)14-4-1-11(20)2-5-14;8-7(9)5-6(7)1-3-10-4-2-6;/h1-2,4-5,12-13,17,22H,3,6-11,14-15H2;1-2,4-5,8-9,12,17H,3,6-7,10H2;10H,1-5H2;1H/t17-,22+;12-,17+;;/m11../s1
• InChIKey: MJEHLLIQPSYHQQ-GMACAMCTSA-N
• XLogP: 9.53
• TPSA: 149.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.49
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride?

The IUPAC name of 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride (CID 159060381) is 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride.

What is the SMILES notation for 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride?

The canonical SMILES for 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride is Cl.FC1(F)CC12CCNCC2.O=C(CCc1cc(Br)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(N2CCC3(CC2)CC3(F)F)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride?

The InChIKey is MJEHLLIQPSYHQQ-GMACAMCTSA-N. The full InChI is InChI=1S/C25H26F5N3O3S.C18H16BrF3N2O3S.C7H11F2N.ClH/c26-16-1-4-19(5-2-16)37(35,36)33-14-17(27)11-22(33)23(34)6-3-18-12-21(20(28)13-31-18)32-9-7-24(8-10-32)15-25(24,29)30;19-15-8-13(23-9-16(15)22)3-6-18(25)17-7-12(21)10-24(17)28(26,27)14-4-1-11(20)2-5-14;8-7(9)5-6(7)1-3-10-4-2-6;/h1-2,4-5,12-13,17,22H,3,6-11,14-15H2;1-2,4-5,8-9,12,17H,3,6-7,10H2;10H,1-5H2;1H/t17-,22+;12-,17+;;/m11../s1.

What are the key properties of 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride?

3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride has a molecular weight of 1204.49 g/mol, XLogP of 9.53, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-5-fluoro-2-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;2,2-difluoro-6-azaspiro[2.5]octane;3-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 159060381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).