1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one

C117H100ClF22N19O16S6 — CID 159587284

About 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 159587284) has the molecular formula C117H100ClF22N19O16S6 and a molecular weight of 2674.01 g/mol. Its IUPAC name is 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 159587284
• Molecular Formula: C117H100ClF22N19O16S6
• Molecular Weight: 2674.01 g/mol
• Exact Mass: 2671.53
• IUPAC Name: 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: Cc1nc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(Cl)s1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1.O=C(CCc1cc(-c2ccc(C3CC3)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H24F2N4O3S.C24H21F5N4O3S.C24H20F5N3O4S.C23H18F6N4O3S.C21H17ClF4N4O3S2/c26-18-4-7-21(8-5-18)35(33,34)31-14-19(27)11-24(31)25(32)10-6-20-12-23(30-15-29-20)17-3-9-22(28-13-17)16-1-2-16;1-14-31-18(11-20(32-14)15-2-9-23(30-12-15)24(27,28)29)5-8-22(34)21-10-17(26)13-33(21)37(35,36)19-6-3-16(25)4-7-19;25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29;24-14-7-20(33(11-14)37(35,36)16-3-4-17(25)18(26)9-16)21(34)5-2-15-8-19(32-12-31-15)13-1-6-22(30-10-13)23(27,28)29;22-19-5-6-20(34-19)35(32,33)30-10-13(23)7-16(30)17(31)3-2-14-8-15(29-11-28-14)12-1-4-18(27-9-12)21(24,25)26/h3-5,7-9,12-13,15-16,19,24H,1-2,6,10-11,14H2;2-4,6-7,9,11-12,17,21H,5,8,10,13H2,1H3;1-4,6-9,12,14,17,22H,5,10-11,13H2;1,3-4,6,8-10,12,14,20H,2,5,7,11H2;1,4-6,8-9,11,13,16H,2-3,7,10H2/t19-,24+;17-,21+;17-,22+;14-,20+;13-,16+/m11111/s1
• InChIKey: MJTXVABOVSYJGA-DOKIKJHFSA-N
• XLogP: 21.36
• TPSA: 461.94 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2674.01
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one (CID 159587284) is 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one is Cc1nc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(Cl)s1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1.O=C(CCc1cc(-c2ccc(C3CC3)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is MJTXVABOVSYJGA-DOKIKJHFSA-N. The full InChI is InChI=1S/C25H24F2N4O3S.C24H21F5N4O3S.C24H20F5N3O4S.C23H18F6N4O3S.C21H17ClF4N4O3S2/c26-18-4-7-21(8-5-18)35(33,34)31-14-19(27)11-24(31)25(32)10-6-20-12-23(30-15-29-20)17-3-9-22(28-13-17)16-1-2-16;1-14-31-18(11-20(32-14)15-2-9-23(30-12-15)24(27,28)29)5-8-22(34)21-10-17(26)13-33(21)37(35,36)19-6-3-16(25)4-7-19;25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29;24-14-7-20(33(11-14)37(35,36)16-3-4-17(25)18(26)9-16)21(34)5-2-15-8-19(32-12-31-15)13-1-6-22(30-10-13)23(27,28)29;22-19-5-6-20(34-19)35(32,33)30-10-13(23)7-16(30)17(31)3-2-14-8-15(29-11-28-14)12-1-4-18(27-9-12)21(24,25)26/h3-5,7-9,12-13,15-16,19,24H,1-2,6,10-11,14H2;2-4,6-7,9,11-12,17,21H,5,8,10,13H2,1H3;1-4,6-9,12,14,17,22H,5,10-11,13H2;1,3-4,6,8-10,12,14,20H,2,5,7,11H2;1,4-6,8-9,11,13,16H,2-3,7,10H2/t19-,24+;17-,21+;17-,22+;14-,20+;13-,16+/m11111/s1.

What are the key properties of 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 2674.01 g/mol, XLogP of 21.36, 37 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-(5-chlorothiophen-2-yl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;3-[6-(6-cyclopropyl-3-pyridinyl)pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 159587284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).