1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile

C215H197F44N33O28S10 — CID 158867414

IUPAC1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCOC[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.N#C[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1.O=C(CCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O4S.C24H20F6N4O3S.C24H20F5N3O3S2.2C24H26F5N3O3S.C24H24F5N3O3S.C24H19F4N5O3S.2C23H19F5N4O3S/c1-37-15-24(11-2-12-33(24)38(35,36)20-7-4-18(26)5-8-20)23(34)10-6-19-13-21(32-16-31-19)17-3-9-22(30-14-17)25(27,28)29;25-16-3-6-18(7-4-16)38(36,37)34-11-1-10-23(34,22(26)27)21(35)9-5-17-12-19(33-14-32-17)15-2-8-20(31-13-15)24(28,29)30;25-16-2-1-3-20(10-16)37(34,35)32-13-17(26)11-22(32)23(33)9-6-18-12-21(31-14-30-18)15-4-7-19(8-5-15)36-24(27,28)29;3*25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29;25-17-3-6-19(7-4-17)37(35,36)33-11-1-10-23(33,14-29)22(34)9-5-18-12-20(32-15-31-18)16-2-8-21(30-13-16)24(26,27)28;24-15-2-5-17(6-3-15)36(34,35)32-10-9-18(25)22(32)20(33)7-4-16-11-19(31-13-30-16)14-1-8-21(29-12-14)23(26,27)28;24-16-7-19(11-29-10-16)36(34,35)32-12-17(25)8-21(32)22(33)6-5-18-9-20(31-13-30-18)14-1-3-15(4-2-14)23(26,27)28/h3-5,7-9,13-14,16H,2,6,10-12,15H2,1H3;2-4,6-8,12-14,22H,1,5,9-11H2;1-5,7-8,10,12,14,17,22H,6,9,11,13H2;2*5-6,8-9,12,14-16,18,22H,1-4,7,10-11,13H2;1,5-6,8-9,12,14,16,18,22H,2-4,7,10-11,13H2;2-4,6-8,12-13,15H,1,5,9-11H2;1-3,5-6,8,11-13,18,22H,4,7,9-10H2;1-4,7,9-11,13,17,21H,5-6,8,12H2/t24-;23-;17-,22+;2*15?,16?,18-,22+;16?,18-,22+;23-;18-,22-;17-,21+/m101111101/s1
InChIKeyJBKLFFDLBDZQMI-LMWYPFQHSA-N
MW4847.73 g/mol
LogP40.07
Rot. Bonds67

About 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile

1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 158867414) has the molecular formula C215H197F44N33O28S10 and a molecular weight of 4847.73 g/mol. Its IUPAC name is 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID158867414
Molecular FormulaC215H197F44N33O28S10
Molecular Weight4847.73 g/mol
Exact Mass4844.15
IUPAC Name1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCOC[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.N#C[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1.O=C(CCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O4S.C24H20F6N4O3S.C24H20F5N3O3S2.2C24H26F5N3O3S.C24H24F5N3O3S.C24H19F4N5O3S.2C23H19F5N4O3S/c1-37-15-24(11-2-12-33(24)38(35,36)20-7-4-18(26)5-8-20)23(34)10-6-19-13-21(32-16-31-19)17-3-9-22(30-14-17)25(27,28)29;25-16-3-6-18(7-4-16)38(36,37)34-11-1-10-23(34,22(26)27)21(35)9-5-17-12-19(33-14-32-17)15-2-8-20(31-13-15)24(28,29)30;25-16-2-1-3-20(10-16)37(34,35)32-13-17(26)11-22(32)23(33)9-6-18-12-21(31-14-30-18)15-4-7-19(8-5-15)36-24(27,28)29;3*25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29;25-17-3-6-19(7-4-17)37(35,36)33-11-1-10-23(33,14-29)22(34)9-5-18-12-20(32-15-31-18)16-2-8-21(30-13-16)24(26,27)28;24-15-2-5-17(6-3-15)36(34,35)32-10-9-18(25)22(32)20(33)7-4-16-11-19(31-13-30-16)14-1-8-21(29-12-14)23(26,27)28;24-16-7-19(11-29-10-16)36(34,35)32-12-17(25)8-21(32)22(33)6-5-18-9-20(31-13-30-18)14-1-3-15(4-2-14)23(26,27)28/h3-5,7-9,13-14,16H,2,6,10-12,15H2,1H3;2-4,6-8,12-14,22H,1,5,9-11H2;1-5,7-8,10,12,14,17,22H,6,9,11,13H2;2*5-6,8-9,12,14-16,18,22H,1-4,7,10-11,13H2;1,5-6,8-9,12,14,16,18,22H,2-4,7,10-11,13H2;2-4,6-8,12-13,15H,1,5,9-11H2;1-3,5-6,8,11-13,18,22H,4,7,9-10H2;1-4,7,9-11,13,17,21H,5-6,8,12H2/t24-;23-;17-,22+;2*15?,16?,18-,22+;16?,18-,22+;23-;18-,22-;17-,21+/m101111101/s1
InChIKeyJBKLFFDLBDZQMI-LMWYPFQHSA-N
XLogP40.07
TPSA819.54 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds67
Heavy Atoms330
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004847.73
LogP ≤ 540.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 158867414) is 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile is COC[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.N#C[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1.O=C(CCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is JBKLFFDLBDZQMI-LMWYPFQHSA-N. The full InChI is InChI=1S/C25H24F4N4O4S.C24H20F6N4O3S.C24H20F5N3O3S2.2C24H26F5N3O3S.C24H24F5N3O3S.C24H19F4N5O3S.2C23H19F5N4O3S/c1-37-15-24(11-2-12-33(24)38(35,36)20-7-4-18(26)5-8-20)23(34)10-6-19-13-21(32-16-31-19)17-3-9-22(30-14-17)25(27,28)29;25-16-3-6-18(7-4-16)38(36,37)34-11-1-10-23(34,22(26)27)21(35)9-5-17-12-19(33-14-32-17)15-2-8-20(31-13-15)24(28,29)30;25-16-2-1-3-20(10-16)37(34,35)32-13-17(26)11-22(32)23(33)9-6-18-12-21(31-14-30-18)15-4-7-19(8-5-15)36-24(27,28)29;3*25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29;25-17-3-6-19(7-4-17)37(35,36)33-11-1-10-23(33,14-29)22(34)9-5-18-12-20(32-15-31-18)16-2-8-21(30-13-16)24(26,27)28;24-15-2-5-17(6-3-15)36(34,35)32-10-9-18(25)22(32)20(33)7-4-16-11-19(31-13-30-16)14-1-8-21(29-12-14)23(26,27)28;24-16-7-19(11-29-10-16)36(34,35)32-12-17(25)8-21(32)22(33)6-5-18-9-20(31-13-30-18)14-1-3-15(4-2-14)23(26,27)28/h3-5,7-9,13-14,16H,2,6,10-12,15H2,1H3;2-4,6-8,12-14,22H,1,5,9-11H2;1-5,7-8,10,12,14,17,22H,6,9,11,13H2;2*5-6,8-9,12,14-16,18,22H,1-4,7,10-11,13H2;1,5-6,8-9,12,14,16,18,22H,2-4,7,10-11,13H2;2-4,6-8,12-13,15H,1,5,9-11H2;1-3,5-6,8,11-13,18,22H,4,7,9-10H2;1-4,7,9-11,13,17,21H,5-6,8,12H2/t24-;23-;17-,22+;2*15?,16?,18-,22+;16?,18-,22+;23-;18-,22-;17-,21+/m101111101/s1.
What are the key properties of 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile?
1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 4847.73 g/mol, XLogP of 40.07, 67 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-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-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one;bis(1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one);1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 158867414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).