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

C98H87F20N21O13S4 — CID 163814531

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

3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 163814531) has the molecular formula C98H87F20N21O13S4 and a molecular weight of 2275.14 g/mol. Its IUPAC name is 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 163814531
• Molecular Formula: C98H87F20N21O13S4
• Molecular Weight: 2275.14 g/mol
• Exact Mass: 2273.54
• IUPAC Name: 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: CC(F)(F)c1cnc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ccn2)cn1.CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)cc(-c3cnc(C(F)(F)F)nc3)n2)cn1.CC(F)(F)c1ncc(-c2ccc(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)c2)cn1.COc1nn(-c2cnc(C(C)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H22F7N7O3S.C24H21F5N4O3S.C23H23F4N5O4S.C23H21F4N5O3S/c1-27(31,32)25-37-10-16(11-38-25)21-6-15(7-22(41-21)17-12-39-26(40-13-17)28(33,34)35)9-36-24(43)23-8-19(30)14-42(23)46(44,45)20-4-2-18(29)3-5-20;1-24(28,29)23-31-11-16(12-32-23)14-2-7-20(27)15(8-14)10-30-22(34)21-9-18(26)13-33(21)37(35,36)19-5-3-17(25)4-6-19;1-23(26,27)20-10-29-21(11-28-20)31-12-14(22(30-31)36-2)3-8-19(33)18-9-16(25)13-32(18)37(34,35)17-6-4-15(24)5-7-17;1-23(26,27)21-12-29-19(11-30-21)18-8-14(6-7-28-18)10-31-22(33)20-9-16(25)13-32(20)36(34,35)17-4-2-15(24)3-5-17/h2-7,10-13,19,23H,8-9,14H2,1H3,(H,36,43);2-8,11-12,18,21H,9-10,13H2,1H3,(H,30,34);4-7,10-12,16,18H,3,8-9,13H2,1-2H3;2-8,11-12,16,20H,9-10,13H2,1H3,(H,31,33)/t19-,23+;18-,21+;16-,18+;16-,20+/m1111/s1
• InChIKey: NQDNNZQLHBHDKL-DLLDQGJWSA-N
• XLogP: 15.07
• TPSA: 435.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.14
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 163814531) is 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(F)(F)c1cnc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ccn2)cn1.CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)cc(-c3cnc(C(F)(F)F)nc3)n2)cn1.CC(F)(F)c1ncc(-c2ccc(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)c2)cn1.COc1nn(-c2cnc(C(C)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is NQDNNZQLHBHDKL-DLLDQGJWSA-N. The full InChI is InChI=1S/C28H22F7N7O3S.C24H21F5N4O3S.C23H23F4N5O4S.C23H21F4N5O3S/c1-27(31,32)25-37-10-16(11-38-25)21-6-15(7-22(41-21)17-12-39-26(40-13-17)28(33,34)35)9-36-24(43)23-8-19(30)14-42(23)46(44,45)20-4-2-18(29)3-5-20;1-24(28,29)23-31-11-16(12-32-23)14-2-7-20(27)15(8-14)10-30-22(34)21-9-18(26)13-33(21)37(35,36)19-5-3-17(25)4-6-19;1-23(26,27)20-10-29-21(11-28-20)31-12-14(22(30-31)36-2)3-8-19(33)18-9-16(25)13-32(18)37(34,35)17-6-4-15(24)5-7-17;1-23(26,27)21-12-29-19(11-30-21)18-8-14(6-7-28-18)10-31-22(33)20-9-16(25)13-32(20)36(34,35)17-4-2-15(24)3-5-17/h2-7,10-13,19,23H,8-9,14H2,1H3,(H,36,43);2-8,11-12,18,21H,9-10,13H2,1H3,(H,30,34);4-7,10-12,16,18H,3,8-9,13H2,1-2H3;2-8,11-12,16,20H,9-10,13H2,1H3,(H,31,33)/t19-,23+;18-,21+;16-,18+;16-,20+/m1111/s1.

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

3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 2275.14 g/mol, XLogP of 15.07, 31 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[2-[5-(1,1-difluoroethyl)pyrazin-2-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163814531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).