1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one

C147H121ClF31N19O20S6 — CID 159781050

IUPAC1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H]2COC[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@H]2COC[C@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C26H23F4N3O4S.C24H19ClF5N3O3S.2C24H19F6N3O3S.C23H18F6N4O3S/c2*27-19-5-8-21(9-6-19)38(35,36)33-23(11-17-13-37-14-24(17)33)25(34)10-7-20-12-22(32-15-31-20)16-1-3-18(4-2-16)26(28,29)30;25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18;25-15-3-5-16(6-4-15)37(35,36)33-10-9-19(27)23(33)21(34)8-2-14-1-7-18(26)17(11-14)20-12-32-22(13-31-20)24(28,29)30;25-16-2-4-18(5-3-16)37(35,36)33-8-7-19(27)23(33)21(34)6-1-14-9-15(11-17(26)10-14)20-12-32-22(13-31-20)24(28,29)30;24-13-1-4-16(5-2-13)37(35,36)33-12-14(25)7-20(33)21(34)6-3-15-8-17(18(26)9-30-15)19-10-32-22(11-31-19)23(27,28)29/h2*1-6,8-9,12,15,17,23-24H,7,10-11,13-14H2;1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1,3-7,11-13,19,23H,2,8-10H2;2-5,9-13,19,23H,1,6-8H2;1-2,4-5,8-11,14,20H,3,6-7,12H2/t17-,23+,24+;17-,23-,24+;16-,21+;2*19-,23-;14-,20+/m101001/s1
InChIKeyNHJCKIOMRYMCRK-WGQOLVCJSA-N
MW3290.49 g/mol
LogP27.45
Rot. Bonds42

About 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one

1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 159781050) has the molecular formula C147H121ClF31N19O20S6 and a molecular weight of 3290.49 g/mol. Its IUPAC name is 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
PubChem CID159781050
Molecular FormulaC147H121ClF31N19O20S6
Molecular Weight3290.49 g/mol
Exact Mass3287.66
IUPAC Name1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H]2COC[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@H]2COC[C@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C26H23F4N3O4S.C24H19ClF5N3O3S.2C24H19F6N3O3S.C23H18F6N4O3S/c2*27-19-5-8-21(9-6-19)38(35,36)33-23(11-17-13-37-14-24(17)33)25(34)10-7-20-12-22(32-15-31-20)16-1-3-18(4-2-16)26(28,29)30;25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18;25-15-3-5-16(6-4-15)37(35,36)33-10-9-19(27)23(33)21(34)8-2-14-1-7-18(26)17(11-14)20-12-32-22(13-31-20)24(28,29)30;25-16-2-4-18(5-3-16)37(35,36)33-8-7-19(27)23(33)21(34)6-1-14-9-15(11-17(26)10-14)20-12-32-22(13-31-20)24(28,29)30;24-13-1-4-16(5-2-13)37(35,36)33-12-14(25)7-20(33)21(34)6-3-15-8-17(18(26)9-30-15)19-10-32-22(11-31-19)23(27,28)29/h2*1-6,8-9,12,15,17,23-24H,7,10-11,13-14H2;1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1,3-7,11-13,19,23H,2,8-10H2;2-5,9-13,19,23H,1,6-8H2;1-2,4-5,8-11,14,20H,3,6-7,12H2/t17-,23+,24+;17-,23-,24+;16-,21+;2*19-,23-;14-,20+/m101001/s1
InChIKeyNHJCKIOMRYMCRK-WGQOLVCJSA-N
XLogP27.45
TPSA512.73 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms224
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003290.49
LogP ≤ 527.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one (CID 159781050) is 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H]2COC[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@H]2COC[C@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The InChIKey is NHJCKIOMRYMCRK-WGQOLVCJSA-N. The full InChI is InChI=1S/2C26H23F4N3O4S.C24H19ClF5N3O3S.2C24H19F6N3O3S.C23H18F6N4O3S/c2*27-19-5-8-21(9-6-19)38(35,36)33-23(11-17-13-37-14-24(17)33)25(34)10-7-20-12-22(32-15-31-20)16-1-3-18(4-2-16)26(28,29)30;25-20-12-31-17(10-19(20)14-1-8-23(32-11-14)24(28,29)30)4-7-22(34)21-9-16(27)13-33(21)37(35,36)18-5-2-15(26)3-6-18;25-15-3-5-16(6-4-15)37(35,36)33-10-9-19(27)23(33)21(34)8-2-14-1-7-18(26)17(11-14)20-12-32-22(13-31-20)24(28,29)30;25-16-2-4-18(5-3-16)37(35,36)33-8-7-19(27)23(33)21(34)6-1-14-9-15(11-17(26)10-14)20-12-32-22(13-31-20)24(28,29)30;24-13-1-4-16(5-2-13)37(35,36)33-12-14(25)7-20(33)21(34)6-3-15-8-17(18(26)9-30-15)19-10-32-22(11-31-19)23(27,28)29/h2*1-6,8-9,12,15,17,23-24H,7,10-11,13-14H2;1-3,5-6,8,10-12,16,21H,4,7,9,13H2;1,3-7,11-13,19,23H,2,8-10H2;2-5,9-13,19,23H,1,6-8H2;1-2,4-5,8-11,14,20H,3,6-7,12H2/t17-,23+,24+;17-,23-,24+;16-,21+;2*19-,23-;14-,20+/m101001/s1.
What are the key properties of 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 3290.49 g/mol, XLogP of 27.45, 42 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159781050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).