1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile

C127H98F37N23O17S5 — CID 158410400

IUPAC1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(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)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cc(F)ccc2o1.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)nc1.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)c1cncc(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C27H20F8N4O4S.C26H20F6N4O4S.C25H20F8N4O3S.C25H19F7N6O3S.C24H19F8N5O3S/c1-13-19(29)9-21(39(13)44(41,42)24-8-15-6-17(28)3-5-23(15)43-24)22(40)4-2-14-7-20(36-12-18(14)26(30,31)32)16-10-37-25(38-11-16)27(33,34)35;1-13-18(28)9-21(36(13)41(38,39)24-8-15-6-17(27)3-5-23(15)40-24)22(37)4-2-14-7-20(33-12-19(14)29)16-10-34-25(35-11-16)26(30,31)32;1-13-19(27)9-20(37(13)41(39,40)18-5-3-17(26)4-6-18)21(38)7-2-14-8-15(10-34-22(14)24(28,29)30)16-11-35-23(36-12-16)25(31,32)33;1-13-19(26)7-21(38(13)42(40,41)17-4-3-16(8-33)34-11-17)22(39)5-2-14-6-20(35-12-18(14)24(27,28)29)15-9-36-23(37-10-15)25(30,31)32;1-12-18(26)6-20(37(12)41(39,40)16-5-15(25)9-33-10-16)21(38)3-2-13-4-19(34-11-17(13)23(27,28)29)14-7-35-22(36-8-14)24(30,31)32/h3,5-8,10-13,19,21H,2,4,9H2,1H3;3,5-8,10-13,18,21H,2,4,9H2,1H3;3-6,8,10-13,19-20H,2,7,9H2,1H3;3-4,6,9-13,19,21H,2,5,7H2,1H3;4-5,7-12,18,20H,2-3,6H2,1H3/t13-,19+,21-;13-,18+,21-;13-,19+,20-;13-,19+,21-;12-,18+,20-/m00000/s1
InChIKeyGZFUREGWJUUHPD-GJCQZARGSA-N
MW3081.59 g/mol
LogP26.17
Rot. Bonds35

About 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile

1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (PubChem CID 158410400) has the molecular formula C127H98F37N23O17S5 and a molecular weight of 3081.59 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
PubChem CID158410400
Molecular FormulaC127H98F37N23O17S5
Molecular Weight3081.59 g/mol
Exact Mass3079.55
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(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)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cc(F)ccc2o1.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)nc1.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)c1cncc(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C27H20F8N4O4S.C26H20F6N4O4S.C25H20F8N4O3S.C25H19F7N6O3S.C24H19F8N5O3S/c1-13-19(29)9-21(39(13)44(41,42)24-8-15-6-17(28)3-5-23(15)43-24)22(40)4-2-14-7-20(36-12-18(14)26(30,31)32)16-10-37-25(38-11-16)27(33,34)35;1-13-18(28)9-21(36(13)41(38,39)24-8-15-6-17(27)3-5-23(15)40-24)22(37)4-2-14-7-20(33-12-19(14)29)16-10-34-25(35-11-16)26(30,31)32;1-13-19(27)9-20(37(13)41(39,40)18-5-3-17(26)4-6-18)21(38)7-2-14-8-15(10-34-22(14)24(28,29)30)16-11-35-23(36-12-16)25(31,32)33;1-13-19(26)7-21(38(13)42(40,41)17-4-3-16(8-33)34-11-17)22(39)5-2-14-6-20(35-12-18(14)24(27,28)29)15-9-36-23(37-10-15)25(30,31)32;1-12-18(26)6-20(37(12)41(39,40)16-5-15(25)9-33-10-16)21(38)3-2-13-4-19(34-11-17(13)23(27,28)29)14-7-35-22(36-8-14)24(30,31)32/h3,5-8,10-13,19,21H,2,4,9H2,1H3;3,5-8,10-13,18,21H,2,4,9H2,1H3;3-6,8,10-13,19-20H,2,7,9H2,1H3;3-4,6,9-13,19,21H,2,5,7H2,1H3;4-5,7-12,18,20H,2-3,6H2,1H3/t13-,19+,21-;13-,18+,21-;13-,19+,20-;13-,19+,21-;12-,18+,20-/m00000/s1
InChIKeyGZFUREGWJUUHPD-GJCQZARGSA-N
XLogP26.17
TPSA541.45 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003081.59
LogP ≤ 526.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine
CID 139564109
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 146804170
1-[(2S,4R)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147142482
1-[(3S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one
CID 147168850
1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 148107780
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one
CID 148425116
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 148884077
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 149033310
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157058822
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 157157093
1-[1-(1-Benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 157157094
CID 157269859
CID 157269859

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile (CID 158410400) is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(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)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cc(F)ccc2o1.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)nc1.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)c1cncc(F)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
The InChIKey is GZFUREGWJUUHPD-GJCQZARGSA-N. The full InChI is InChI=1S/C27H20F8N4O4S.C26H20F6N4O4S.C25H20F8N4O3S.C25H19F7N6O3S.C24H19F8N5O3S/c1-13-19(29)9-21(39(13)44(41,42)24-8-15-6-17(28)3-5-23(15)43-24)22(40)4-2-14-7-20(36-12-18(14)26(30,31)32)16-10-37-25(38-11-16)27(33,34)35;1-13-18(28)9-21(36(13)41(38,39)24-8-15-6-17(27)3-5-23(15)40-24)22(37)4-2-14-7-20(33-12-19(14)29)16-10-34-25(35-11-16)26(30,31)32;1-13-19(27)9-20(37(13)41(39,40)18-5-3-17(26)4-6-18)21(38)7-2-14-8-15(10-34-22(14)24(28,29)30)16-11-35-23(36-12-16)25(31,32)33;1-13-19(26)7-21(38(13)42(40,41)17-4-3-16(8-33)34-11-17)22(39)5-2-14-6-20(35-12-18(14)24(27,28)29)15-9-36-23(37-10-15)25(30,31)32;1-12-18(26)6-20(37(12)41(39,40)16-5-15(25)9-33-10-16)21(38)3-2-13-4-19(34-11-17(13)23(27,28)29)14-7-35-22(36-8-14)24(30,31)32/h3,5-8,10-13,19,21H,2,4,9H2,1H3;3,5-8,10-13,18,21H,2,4,9H2,1H3;3-6,8,10-13,19-20H,2,7,9H2,1H3;3-4,6,9-13,19,21H,2,5,7H2,1H3;4-5,7-12,18,20H,2-3,6H2,1H3/t13-,19+,21-;13-,18+,21-;13-,19+,20-;13-,19+,21-;12-,18+,20-/m00000/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile?
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile has a molecular weight of 3081.59 g/mol, XLogP of 26.17, 35 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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-[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-[(2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 158410400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).