3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C98H91F18N17O12S4 — CID 163619734

About 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 163619734) has the molecular formula C98H91F18N17O12S4 and a molecular weight of 2169.14 g/mol. Its IUPAC name is 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 163619734
• Molecular Formula: C98H91F18N17O12S4
• Molecular Weight: 2169.14 g/mol
• Exact Mass: 2167.56
• IUPAC Name: 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: CC(F)(F)c1ccc(-c2cc(F)cc(CCC(=O)[C@@H]3C[C@@](C)(F)CN3S(=O)(=O)c3ccc(F)cc3)c2)nn1.CC(F)(F)c1cnc(-c2cc(F)cc(CCC(=O)[C@@H]3C[C@@](C)(F)CN3S(=O)(=O)c3ccc(F)cc3)c2)cn1.CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncn2)cn1.Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(C)(F)F)nc2)n1
• InChI: InChI=1S/2C26H24F5N3O3S.C24H23F4N5O3S.C22H20F4N6O3S/c1-25(29)14-22(34(15-25)38(36,37)20-6-4-18(27)5-7-20)23(35)9-3-16-11-17(13-19(28)12-16)21-8-10-24(33-32-21)26(2,30)31;1-25(29)12-22(34(15-25)38(36,37)20-6-4-18(27)5-7-20)23(35)8-3-16-9-17(11-19(28)10-16)21-13-33-24(14-32-21)26(2,30)31;1-14-7-15(8-20(32-14)16-11-30-23(31-12-16)24(2,27)28)10-29-22(34)21-9-18(26)13-33(21)37(35,36)19-5-3-17(25)4-6-19;1-22(25,26)21-28-8-13(9-29-21)18-7-16(30-12-31-18)10-27-20(33)19-6-15(24)11-32(19)36(34,35)17-4-2-14(23)3-5-17/h4-8,10-13,22H,3,9,14-15H2,1-2H3;4-7,9-11,13-14,22H,3,8,12,15H2,1-2H3;3-8,11-12,18,21H,9-10,13H2,1-2H3,(H,29,34);2-5,7-9,12,15,19H,6,10-11H2,1H3,(H,27,33)/t2*22-,25+;18-,21+;15-,19+/m0011/s1
• InChIKey: HNBNJJBLXLXROK-QOXIBBQPSA-N
• XLogP: 16.57
• TPSA: 383.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.14
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 163619734) is 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(F)(F)c1ccc(-c2cc(F)cc(CCC(=O)[C@@H]3C[C@@](C)(F)CN3S(=O)(=O)c3ccc(F)cc3)c2)nn1.CC(F)(F)c1cnc(-c2cc(F)cc(CCC(=O)[C@@H]3C[C@@](C)(F)CN3S(=O)(=O)c3ccc(F)cc3)c2)cn1.CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncn2)cn1.Cc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(C)(F)F)nc2)n1.

What is the InChIKey of 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is HNBNJJBLXLXROK-QOXIBBQPSA-N. The full InChI is InChI=1S/2C26H24F5N3O3S.C24H23F4N5O3S.C22H20F4N6O3S/c1-25(29)14-22(34(15-25)38(36,37)20-6-4-18(27)5-7-20)23(35)9-3-16-11-17(13-19(28)12-16)21-8-10-24(33-32-21)26(2,30)31;1-25(29)12-22(34(15-25)38(36,37)20-6-4-18(27)5-7-20)23(35)8-3-16-9-17(11-19(28)10-16)21-13-33-24(14-32-21)26(2,30)31;1-14-7-15(8-20(32-14)16-11-30-23(31-12-16)24(2,27)28)10-29-22(34)21-9-18(26)13-33(21)37(35,36)19-5-3-17(25)4-6-19;1-22(25,26)21-28-8-13(9-29-21)18-7-16(30-12-31-18)10-27-20(33)19-6-15(24)11-32(19)36(34,35)17-4-2-14(23)3-5-17/h4-8,10-13,22H,3,9,14-15H2,1-2H3;4-7,9-11,13-14,22H,3,8,12,15H2,1-2H3;3-8,11-12,18,21H,9-10,13H2,1-2H3,(H,29,34);2-5,7-9,12,15,19H,6,10-11H2,1H3,(H,27,33)/t2*22-,25+;18-,21+;15-,19+/m0011/s1.

What are the key properties of 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 2169.14 g/mol, XLogP of 16.57, 30 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;3-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]-5-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-methyl-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163619734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).