1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile

C147H119F32N19O20S6 — CID 161395645

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](C#N)CN1S(=O)(=O)c1ccc(F)cc1.N#Cc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2F)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F5N3O3S.C25H22F4N4O4S.3C24H19F6N3O3S.C24H20F5N3O4S/c27-20-3-5-22(6-4-20)38(36,37)34-15-21(28)12-23(34)24(35)7-1-16-9-17(13-32)11-19(10-16)18-2-8-25(33-14-18)26(29,30)31;1-37-24-17(15-32(31-24)20-7-3-18(4-8-20)25(27,28)29)2-11-23(34)22-12-16(13-30)14-33(22)38(35,36)21-9-5-19(26)6-10-21;25-15-2-5-17(6-3-15)37(35,36)33-10-9-19(26)23(33)21(34)7-4-16-11-18(20(27)13-31-16)14-1-8-22(32-12-14)24(28,29)30;25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)19-7-1-14(9-20(19)27)24(28,29)30;25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)14-1-7-19(20(27)9-14)24(28,29)30;25-16-3-8-19(9-4-16)37(34,35)32-12-11-20(26)23(32)22(33)10-5-17-13-21(31-14-30-17)15-1-6-18(7-2-15)36-24(27,28)29/h2-6,8-11,14,21,23H,1,7,12,15H2;3-10,15-16,22H,2,11-12,14H2,1H3;1-3,5-6,8,11-13,19,23H,4,7,9-10H2;2*1-3,5-7,9,11,13,16,22H,4,8,10,12H2;1-4,6-9,13-14,20,23H,5,10-12H2/t21-,23+;16-,22-;19-,23-;2*16-,22+;20-,23-/m100110/s1
InChIKeyVTOFTZYRRKWLHR-IVDXLOPVSA-N
MW3272.02 g/mol
LogP27.94
Rot. Bonds44

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile (PubChem CID 161395645) has the molecular formula C147H119F32N19O20S6 and a molecular weight of 3272.02 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile
PubChem CID161395645
Molecular FormulaC147H119F32N19O20S6
Molecular Weight3272.02 g/mol
Exact Mass3269.67
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](C#N)CN1S(=O)(=O)c1ccc(F)cc1.N#Cc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2F)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H20F5N3O3S.C25H22F4N4O4S.3C24H19F6N3O3S.C24H20F5N3O4S/c27-20-3-5-22(6-4-20)38(36,37)34-15-21(28)12-23(34)24(35)7-1-16-9-17(13-32)11-19(10-16)18-2-8-25(33-14-18)26(29,30)31;1-37-24-17(15-32(31-24)20-7-3-18(4-8-20)25(27,28)29)2-11-23(34)22-12-16(13-30)14-33(22)38(35,36)21-9-5-19(26)6-10-21;25-15-2-5-17(6-3-15)37(35,36)33-10-9-19(26)23(33)21(34)7-4-16-11-18(20(27)13-31-16)14-1-8-22(32-12-14)24(28,29)30;25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)19-7-1-14(9-20(19)27)24(28,29)30;25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)14-1-7-19(20(27)9-14)24(28,29)30;25-16-3-8-19(9-4-16)37(34,35)32-12-11-20(26)23(32)22(33)10-5-17-13-21(31-14-30-17)15-1-6-18(7-2-15)36-24(27,28)29/h2-6,8-11,14,21,23H,1,7,12,15H2;3-10,15-16,22H,2,11-12,14H2,1H3;1-3,5-6,8,11-13,19,23H,4,7,9-10H2;2*1-3,5-7,9,11,13,16,22H,4,8,10,12H2;1-4,6-9,13-14,20,23H,5,10-12H2/t21-,23+;16-,22-;19-,23-;2*16-,22+;20-,23-/m100110/s1
InChIKeyVTOFTZYRRKWLHR-IVDXLOPVSA-N
XLogP27.94
TPSA526.57 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds44
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003272.02
LogP ≤ 527.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile (CID 161395645) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](C#N)CN1S(=O)(=O)c1ccc(F)cc1.N#Cc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2F)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile?
The InChIKey is VTOFTZYRRKWLHR-IVDXLOPVSA-N. The full InChI is InChI=1S/C26H20F5N3O3S.C25H22F4N4O4S.3C24H19F6N3O3S.C24H20F5N3O4S/c27-20-3-5-22(6-4-20)38(36,37)34-15-21(28)12-23(34)24(35)7-1-16-9-17(13-32)11-19(10-16)18-2-8-25(33-14-18)26(29,30)31;1-37-24-17(15-32(31-24)20-7-3-18(4-8-20)25(27,28)29)2-11-23(34)22-12-16(13-30)14-33(22)38(35,36)21-9-5-19(26)6-10-21;25-15-2-5-17(6-3-15)37(35,36)33-10-9-19(26)23(33)21(34)7-4-16-11-18(20(27)13-31-16)14-1-8-22(32-12-14)24(28,29)30;25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)19-7-1-14(9-20(19)27)24(28,29)30;25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)14-1-7-19(20(27)9-14)24(28,29)30;25-16-3-8-19(9-4-16)37(34,35)32-12-11-20(26)23(32)22(33)10-5-17-13-21(31-14-30-17)15-1-6-18(7-2-15)36-24(27,28)29/h2-6,8-11,14,21,23H,1,7,12,15H2;3-10,15-16,22H,2,11-12,14H2,1H3;1-3,5-6,8,11-13,19,23H,4,7,9-10H2;2*1-3,5-7,9,11,13,16,22H,4,8,10,12H2;1-4,6-9,13-14,20,23H,5,10-12H2/t21-,23+;16-,22-;19-,23-;2*16-,22+;20-,23-/m100110/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile has a molecular weight of 3272.02 g/mol, XLogP of 27.94, 44 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;3-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(3R,5S)-1-(4-fluorophenyl)sulfonyl-5-[3-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 161395645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).