3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane

C94H88F26N20O13S4 — CID 158581709

About 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane

3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane (PubChem CID 158581709) has the molecular formula C94H88F26N20O13S4 and a molecular weight of 2328.08 g/mol. Its IUPAC name is 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane
• PubChem CID: 158581709
• Molecular Formula: C94H88F26N20O13S4
• Molecular Weight: 2328.08 g/mol
• Exact Mass: 2326.53
• IUPAC Name: 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane
• SMILES: C.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(C)(F)F)nc3)nc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H22F7N5O3S.2C23H20F7N5O3S.C23H22F5N5O4S.CH4/c1-13-18(26)9-19(36(13)40(38,39)17-6-4-15(25)5-7-17)20(37)8-3-14-12-35(34-21(14)24(29,30)31)16-10-32-22(33-11-16)23(2,27)28;2*1-12-17(25)8-18(35(12)39(37,38)16-5-3-14(24)4-6-16)19(36)7-2-13-11-34(33-20(13)21(26)27)15-9-31-22(32-10-15)23(28,29)30;1-13-18(25)9-19(33(13)38(35,36)17-6-4-15(24)5-7-17)20(34)8-3-14-12-32(31-21(14)37-2)16-10-29-22(30-11-16)23(26,27)28;/h4-7,10-13,18-19H,3,8-9H2,1-2H3;2*3-6,9-12,17-18,21H,2,7-8H2,1H3;4-7,10-13,18-19H,3,8-9H2,1-2H3;1H4/t13-,18+,19-;2*12-,17+,18-;13-,18+,19-;/m0000./s1
• InChIKey: HTIDZCIZMSKWBF-IYOJAYEOSA-N
• XLogP: 17.68
• TPSA: 401.43 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2328.08
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane?

The IUPAC name of 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane (CID 158581709) is 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane.

What is the SMILES notation for 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane?

The canonical SMILES for 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane is C.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(C)(F)F)nc3)nc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane?

The InChIKey is HTIDZCIZMSKWBF-IYOJAYEOSA-N. The full InChI is InChI=1S/C24H22F7N5O3S.2C23H20F7N5O3S.C23H22F5N5O4S.CH4/c1-13-18(26)9-19(36(13)40(38,39)17-6-4-15(25)5-7-17)20(37)8-3-14-12-35(34-21(14)24(29,30)31)16-10-32-22(33-11-16)23(2,27)28;2*1-12-17(25)8-18(35(12)39(37,38)16-5-3-14(24)4-6-16)19(36)7-2-13-11-34(33-20(13)21(26)27)15-9-31-22(32-10-15)23(28,29)30;1-13-18(25)9-19(33(13)38(35,36)17-6-4-15(24)5-7-17)20(34)8-3-14-12-32(31-21(14)37-2)16-10-29-22(30-11-16)23(26,27)28;/h4-7,10-13,18-19H,3,8-9H2,1-2H3;2*3-6,9-12,17-18,21H,2,7-8H2,1H3;4-7,10-13,18-19H,3,8-9H2,1-2H3;1H4/t13-,18+,19-;2*12-,17+,18-;13-,18+,19-;/m0000./s1.

What are the key properties of 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane?

3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane has a molecular weight of 2328.08 g/mol, XLogP of 17.68, 32 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(3-[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;methane is sourced from PubChem (CID 158581709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).