3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C127H101F38N19O16S5 — CID 159703966

IUPAC3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)c(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(C#N)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H21F8N3O3S.C26H20F7N5O3S.C26H22F7N3O4S.C25H19F9N4O3S.C24H19F7N4O3S/c1-14-20(28)11-22(37(14)41(39,40)18-6-4-17(27)5-7-18)23(38)8-2-15-10-21(35-13-19(15)25(29,30)31)16-3-9-24(36-12-16)26(32,33)34;1-14-20(27)9-22(38(14)42(40,41)18-5-2-15(10-34)3-6-18)23(39)7-4-16-8-21(35-13-19(16)25(28,29)30)17-11-36-24(37-12-17)26(31,32)33;1-14-20(28)11-22(36(14)41(38,39)18-6-4-17(27)5-7-18)23(37)8-2-15-10-21(34-13-19(15)26(31,32)33)16-3-9-24(35-12-16)40-25(29)30;1-12-18(27)8-21(38(12)42(40,41)15-3-4-17(26)19(28)7-15)22(39)5-2-13-6-20(35-11-16(13)24(29,30)31)14-9-36-23(37-10-14)25(32,33)34;1-12-18(26)8-21(35(12)39(37,38)15-3-4-17(25)19(27)7-15)22(36)5-2-14-6-16(20(28)11-32-14)13-9-33-23(34-10-13)24(29,30)31/h3-7,9-10,12-14,20,22H,2,8,11H2,1H3;2-3,5-6,8,11-14,20,22H,4,7,9H2,1H3;3-7,9-10,12-14,20,22,25H,2,8,11H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3/t3*14-,20+,22-;2*12-,18+,21-/m00000/s1
InChIKeyMXZBIHBNEKFUQW-JSVQLPMYSA-N
MW3031.58 g/mol
LogP26.96
Rot. Bonds37

About 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile

3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 159703966) has the molecular formula C127H101F38N19O16S5 and a molecular weight of 3031.58 g/mol. Its IUPAC name is 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID159703966
Molecular FormulaC127H101F38N19O16S5
Molecular Weight3031.58 g/mol
Exact Mass3029.57
IUPAC Name3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)c(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(C#N)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H21F8N3O3S.C26H20F7N5O3S.C26H22F7N3O4S.C25H19F9N4O3S.C24H19F7N4O3S/c1-14-20(28)11-22(37(14)41(39,40)18-6-4-17(27)5-7-18)23(38)8-2-15-10-21(35-13-19(15)25(29,30)31)16-3-9-24(36-12-16)26(32,33)34;1-14-20(27)9-22(38(14)42(40,41)18-5-2-15(10-34)3-6-18)23(39)7-4-16-8-21(35-13-19(16)25(28,29)30)17-11-36-24(37-12-17)26(31,32)33;1-14-20(28)11-22(36(14)41(38,39)18-6-4-17(27)5-7-18)23(37)8-2-15-10-21(34-13-19(15)26(31,32)33)16-3-9-24(35-12-16)40-25(29)30;1-12-18(27)8-21(38(12)42(40,41)15-3-4-17(26)19(28)7-15)22(39)5-2-13-6-20(35-11-16(13)24(29,30)31)14-9-36-23(37-10-14)25(32,33)34;1-12-18(26)8-21(35(12)39(37,38)15-3-4-17(25)19(27)7-15)22(36)5-2-14-6-16(20(28)11-32-14)13-9-33-23(34-10-13)24(29,30)31/h3-7,9-10,12-14,20,22H,2,8,11H2,1H3;2-3,5-6,8,11-14,20,22H,4,7,9H2,1H3;3-7,9-10,12-14,20,22,25H,2,8,11H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3/t3*14-,20+,22-;2*12-,18+,21-/m00000/s1
InChIKeyMXZBIHBNEKFUQW-JSVQLPMYSA-N
XLogP26.96
TPSA472.84 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms205
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003031.58
LogP ≤ 526.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 159703966) is 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)c(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(C#N)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is MXZBIHBNEKFUQW-JSVQLPMYSA-N. The full InChI is InChI=1S/C26H21F8N3O3S.C26H20F7N5O3S.C26H22F7N3O4S.C25H19F9N4O3S.C24H19F7N4O3S/c1-14-20(28)11-22(37(14)41(39,40)18-6-4-17(27)5-7-18)23(38)8-2-15-10-21(35-13-19(15)25(29,30)31)16-3-9-24(36-12-16)26(32,33)34;1-14-20(27)9-22(38(14)42(40,41)18-5-2-15(10-34)3-6-18)23(39)7-4-16-8-21(35-13-19(16)25(28,29)30)17-11-36-24(37-12-17)26(31,32)33;1-14-20(28)11-22(36(14)41(38,39)18-6-4-17(27)5-7-18)23(37)8-2-15-10-21(34-13-19(15)26(31,32)33)16-3-9-24(35-12-16)40-25(29)30;1-12-18(27)8-21(38(12)42(40,41)15-3-4-17(26)19(28)7-15)22(39)5-2-13-6-20(35-11-16(13)24(29,30)31)14-9-36-23(37-10-14)25(32,33)34;1-12-18(26)8-21(35(12)39(37,38)15-3-4-17(25)19(27)7-15)22(36)5-2-14-6-16(20(28)11-32-14)13-9-33-23(34-10-13)24(29,30)31/h3-7,9-10,12-14,20,22H,2,8,11H2,1H3;2-3,5-6,8,11-14,20,22H,4,7,9H2,1H3;3-7,9-10,12-14,20,22,25H,2,8,11H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3/t3*14-,20+,22-;2*12-,18+,21-/m00000/s1.
What are the key properties of 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 3031.58 g/mol, XLogP of 26.96, 37 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;4-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 159703966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).