1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C146H124F32N22O20S6 — CID 157424030

IUPAC1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESCOc1nc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.C[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)c(F)cn2)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@]2(CN1S(=O)(=O)c1ccc(F)cc1)CC2(F)F.O=C(CCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F6N4O3S.C25H21F6N3O3S.C24H19F6N3O3S.C24H23F5N4O4S.C24H21F5N4O4S.C24H20F4N4O3S/c26-16-2-5-18(6-3-16)39(37,38)35-13-23(12-24(23,27)28)10-20(35)21(36)7-4-17-9-19(34-14-33-17)15-1-8-22(32-11-15)25(29,30)31;1-24(11-17(27)14-34(24)38(36,37)19-6-3-16(26)4-7-19)23(35)9-5-18-10-20(21(28)13-32-18)15-2-8-22(33-12-15)25(29,30)31;25-16-2-4-19(5-3-16)37(35,36)33-13-18(27)10-21(33)22(34)6-1-14-7-15(9-17(26)8-14)20-11-32-23(12-31-20)24(28,29)30;1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29;1-37-23-31-17(11-19(32-23)14-2-9-22(30-12-14)24(27,28)29)5-8-21(34)20-10-16(26)13-33(20)38(35,36)18-6-3-15(25)4-7-18;25-16-2-5-18(6-3-16)36(34,35)32-20-9-15(20)10-21(32)22(33)7-4-17-11-19(31-13-30-17)14-1-8-23(29-12-14)24(26,27)28/h1-3,5-6,8-9,11,14,20H,4,7,10,12-13H2;2-4,6-8,10,12-13,17H,5,9,11,14H2,1H3;2-5,7-9,11-12,18,21H,1,6,10,13H2;4-9,12-13,17H,3,10-11,14H2,1-2H3;2-4,6-7,9,11-12,16,20H,5,8,10,13H2,1H3;1-3,5-6,8,11-13,15,20-21H,4,7,9-10H2/t20-,23+;17-,24+;18-,21+;17-,23+;16-,20+;15-,20-,21+/m011111/s1
InChIKeyBPTCFQPYOQBWSR-PJPCZRANSA-N
MW3307.07 g/mol
LogP26.75
Rot. Bonds44

About 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 157424030) has the molecular formula C146H124F32N22O20S6 and a molecular weight of 3307.07 g/mol. Its IUPAC name is 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
PubChem CID157424030
Molecular FormulaC146H124F32N22O20S6
Molecular Weight3307.07 g/mol
Exact Mass3304.72
IUPAC Name1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESCOc1nc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.C[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)c(F)cn2)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@]2(CN1S(=O)(=O)c1ccc(F)cc1)CC2(F)F.O=C(CCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F6N4O3S.C25H21F6N3O3S.C24H19F6N3O3S.C24H23F5N4O4S.C24H21F5N4O4S.C24H20F4N4O3S/c26-16-2-5-18(6-3-16)39(37,38)35-13-23(12-24(23,27)28)10-20(35)21(36)7-4-17-9-19(34-14-33-17)15-1-8-22(32-11-15)25(29,30)31;1-24(11-17(27)14-34(24)38(36,37)19-6-3-16(26)4-7-19)23(35)9-5-18-10-20(21(28)13-32-18)15-2-8-22(33-12-15)25(29,30)31;25-16-2-4-19(5-3-16)37(35,36)33-13-18(27)10-21(33)22(34)6-1-14-7-15(9-17(26)8-14)20-11-32-23(12-31-20)24(28,29)30;1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29;1-37-23-31-17(11-19(32-23)14-2-9-22(30-12-14)24(27,28)29)5-8-21(34)20-10-16(26)13-33(20)38(35,36)18-6-3-15(25)4-7-18;25-16-2-5-18(6-3-16)36(34,35)32-20-9-15(20)10-21(32)22(33)7-4-17-11-19(31-13-30-17)14-1-8-23(29-12-14)24(26,27)28/h1-3,5-6,8-9,11,14,20H,4,7,10,12-13H2;2-4,6-8,10,12-13,17H,5,9,11,14H2,1H3;2-5,7-9,11-12,18,21H,1,6,10,13H2;4-9,12-13,17H,3,10-11,14H2,1-2H3;2-4,6-7,9,11-12,16,20H,5,8,10,13H2,1H3;1-3,5-6,8,11-13,15,20-21H,4,7,9-10H2/t20-,23+;17-,24+;18-,21+;17-,23+;16-,20+;15-,20-,21+/m011111/s1
InChIKeyBPTCFQPYOQBWSR-PJPCZRANSA-N
XLogP26.75
TPSA543.44 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms226
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003307.07
LogP ≤ 526.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 157424030) is 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is COc1nc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.C[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)c(F)cn2)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@]2(CN1S(=O)(=O)c1ccc(F)cc1)CC2(F)F.O=C(CCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is BPTCFQPYOQBWSR-PJPCZRANSA-N. The full InChI is InChI=1S/C25H20F6N4O3S.C25H21F6N3O3S.C24H19F6N3O3S.C24H23F5N4O4S.C24H21F5N4O4S.C24H20F4N4O3S/c26-16-2-5-18(6-3-16)39(37,38)35-13-23(12-24(23,27)28)10-20(35)21(36)7-4-17-9-19(34-14-33-17)15-1-8-22(32-11-15)25(29,30)31;1-24(11-17(27)14-34(24)38(36,37)19-6-3-16(26)4-7-19)23(35)9-5-18-10-20(21(28)13-32-18)15-2-8-22(33-12-15)25(29,30)31;25-16-2-4-19(5-3-16)37(35,36)33-13-18(27)10-21(33)22(34)6-1-14-7-15(9-17(26)8-14)20-11-32-23(12-31-20)24(28,29)30;1-23(11-17(26)14-33(23)38(35,36)19-7-4-16(25)5-8-19)21(34)10-3-15-13-32(31-22(15)37-2)18-6-9-20(30-12-18)24(27,28)29;1-37-23-31-17(11-19(32-23)14-2-9-22(30-12-14)24(27,28)29)5-8-21(34)20-10-16(26)13-33(20)38(35,36)18-6-3-15(25)4-7-18;25-16-2-5-18(6-3-16)36(34,35)32-20-9-15(20)10-21(32)22(33)7-4-17-11-19(31-13-30-17)14-1-8-23(29-12-14)24(26,27)28/h1-3,5-6,8-9,11,14,20H,4,7,10,12-13H2;2-4,6-8,10,12-13,17H,5,9,11,14H2,1H3;2-5,7-9,11-12,18,21H,1,6,10,13H2;4-9,12-13,17H,3,10-11,14H2,1-2H3;2-4,6-7,9,11-12,16,20H,5,8,10,13H2,1H3;1-3,5-6,8,11-13,15,20-21H,4,7,9-10H2/t20-,23+;17-,24+;18-,21+;17-,23+;16-,20+;15-,20-,21+/m011111/s1.
What are the key properties of 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 3307.07 g/mol, XLogP of 26.75, 44 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-2,2-difluoro-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 157424030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).