3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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

C171H151F33N26O21S7 — CID 158497867

IUPAC3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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
SMILESCC(F)(F)C1CCN(c2cc(CCC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncc2F)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]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.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@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O3S.C25H21F6N3O3S.C25H28F5N3O3S.C25H22F4N4O3S.C24H19F4N5O3S.2C23H19F5N4O3S/c27-19-6-10-22(11-7-19)37(35,36)33-21-9-3-17(13-21)25(33)24(34)12-8-20-14-23(32-15-31-20)16-1-4-18(5-2-16)26(28,29)30;26-16-4-7-18(8-5-16)38(36,37)22-2-1-11-24(22,23(27)28)21(35)10-6-17-12-19(34-14-33-17)15-3-9-20(32-13-15)25(29,30)31;1-25(29,30)16-8-10-32(11-9-16)22-13-19(31-14-21(22)28)4-7-24(34)23-12-18(27)15-33(23)37(35,36)20-5-2-17(26)3-6-20;26-17-3-7-20(8-4-17)37(35,36)33-19-6-1-15(11-19)24(33)22(34)9-5-18-12-21(32-14-31-18)16-2-10-23(30-13-16)25(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;2*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/h1-2,4-7,10-11,14-15,17,21,25H,3,8-9,12-13H2;3-5,7-9,12-14,22-23H,1-2,6,10-11H2;2-3,5-6,13-14,16,18,23H,4,7-12,15H2,1H3;2-4,7-8,10,12-15,19,24H,1,5-6,9,11H2;2-4,6-8,12-13,15H,1,5,9-11H2;2*1-3,5-6,8,11-13,18,22H,4,7,9-10H2/t17-,21+,25-;22?,24-;18-,23+;15-,19+,24-;23-;18-,22+;18-,22-/m0110110/s1
InChIKeyHJNBUAYQUIRDOO-CXKXPDLSSA-N
MW3757.65 g/mol
LogP31.44
Rot. Bonds51

About 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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

3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 158497867) has the molecular formula C171H151F33N26O21S7 and a molecular weight of 3757.65 g/mol. Its IUPAC name is 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 Name3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 CID158497867
Molecular FormulaC171H151F33N26O21S7
Molecular Weight3757.65 g/mol
Exact Mass3754.91
IUPAC Name3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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
SMILESCC(F)(F)C1CCN(c2cc(CCC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncc2F)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]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.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@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O3S.C25H21F6N3O3S.C25H28F5N3O3S.C25H22F4N4O3S.C24H19F4N5O3S.2C23H19F5N4O3S/c27-19-6-10-22(11-7-19)37(35,36)33-21-9-3-17(13-21)25(33)24(34)12-8-20-14-23(32-15-31-20)16-1-4-18(5-2-16)26(28,29)30;26-16-4-7-18(8-5-16)38(36,37)22-2-1-11-24(22,23(27)28)21(35)10-6-17-12-19(34-14-33-17)15-3-9-20(32-13-15)25(29,30)31;1-25(29,30)16-8-10-32(11-9-16)22-13-19(31-14-21(22)28)4-7-24(34)23-12-18(27)15-33(23)37(35,36)20-5-2-17(26)3-6-20;26-17-3-7-20(8-4-17)37(35,36)33-19-6-1-15(11-19)24(33)22(34)9-5-18-12-21(32-14-31-18)16-2-10-23(30-13-16)25(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;2*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/h1-2,4-7,10-11,14-15,17,21,25H,3,8-9,12-13H2;3-5,7-9,12-14,22-23H,1-2,6,10-11H2;2-3,5-6,13-14,16,18,23H,4,7-12,15H2,1H3;2-4,7-8,10,12-15,19,24H,1,5-6,9,11H2;2-4,6-8,12-13,15H,1,5,9-11H2;2*1-3,5-6,8,11-13,18,22H,4,7,9-10H2/t17-,21+,25-;22?,24-;18-,23+;15-,19+,24-;23-;18-,22+;18-,22-/m0110110/s1
InChIKeyHJNBUAYQUIRDOO-CXKXPDLSSA-N
XLogP31.44
TPSA636.96 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds51
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003757.65
LogP ≤ 531.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 158497867) is 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 CC(F)(F)C1CCN(c2cc(CCC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncc2F)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]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.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@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 HJNBUAYQUIRDOO-CXKXPDLSSA-N. The full InChI is InChI=1S/C26H23F4N3O3S.C25H21F6N3O3S.C25H28F5N3O3S.C25H22F4N4O3S.C24H19F4N5O3S.2C23H19F5N4O3S/c27-19-6-10-22(11-7-19)37(35,36)33-21-9-3-17(13-21)25(33)24(34)12-8-20-14-23(32-15-31-20)16-1-4-18(5-2-16)26(28,29)30;26-16-4-7-18(8-5-16)38(36,37)22-2-1-11-24(22,23(27)28)21(35)10-6-17-12-19(34-14-33-17)15-3-9-20(32-13-15)25(29,30)31;1-25(29,30)16-8-10-32(11-9-16)22-13-19(31-14-21(22)28)4-7-24(34)23-12-18(27)15-33(23)37(35,36)20-5-2-17(26)3-6-20;26-17-3-7-20(8-4-17)37(35,36)33-19-6-1-15(11-19)24(33)22(34)9-5-18-12-21(32-14-31-18)16-2-10-23(30-13-16)25(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;2*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/h1-2,4-7,10-11,14-15,17,21,25H,3,8-9,12-13H2;3-5,7-9,12-14,22-23H,1-2,6,10-11H2;2-3,5-6,13-14,16,18,23H,4,7-12,15H2,1H3;2-4,7-8,10,12-15,19,24H,1,5-6,9,11H2;2-4,6-8,12-13,15H,1,5,9-11H2;2*1-3,5-6,8,11-13,18,22H,4,7,9-10H2/t17-,21+,25-;22?,24-;18-,23+;15-,19+,24-;23-;18-,22+;18-,22-/m0110110/s1.
What are the key properties of 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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?
3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 3757.65 g/mol, XLogP of 31.44, 51 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]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-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-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 158497867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).