3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one

C77H65F21N12O9S3 — CID 157239655

IUPAC3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)cn3)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)cnc2C2CC2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cnc(C(F)(F)F)c(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25F5N4O3S.2C25H20F8N4O3S/c1-15-22(29)11-23(36(15)40(38,39)21-7-5-20(28)6-8-21)24(37)9-4-17-10-18(12-33-25(17)16-2-3-16)19-13-34-26(35-14-19)27(30,31)32;1-13-18(27)9-21(37(13)41(39,40)16-5-3-15(26)4-6-16)22(38)7-2-14-8-19(34-10-17(14)24(28,29)30)20-11-36-23(12-35-20)25(31,32)33;1-13-19(27)9-20(37(13)41(39,40)17-5-3-16(26)4-6-17)21(38)7-2-14-8-18(22(34-10-14)24(28,29)30)15-11-35-23(36-12-15)25(31,32)33/h5-8,10,12-16,22-23H,2-4,9,11H2,1H3;3-6,8,10-13,18,21H,2,7,9H2,1H3;3-6,8,10-13,19-20H,2,7,9H2,1H3/t15-,22+,23-;13-,18+,21-;13-,19+,20-/m000/s1
InChIKeyAVBBDULGBIDMCX-JECPGWPSSA-N
MW1797.60 g/mol
LogP16.08
Rot. Bonds22

About 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one

3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one (PubChem CID 157239655) has the molecular formula C77H65F21N12O9S3 and a molecular weight of 1797.60 g/mol. Its IUPAC name is 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one
PubChem CID157239655
Molecular FormulaC77H65F21N12O9S3
Molecular Weight1797.60 g/mol
Exact Mass1796.38
IUPAC Name3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)cn3)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)cnc2C2CC2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cnc(C(F)(F)F)c(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H25F5N4O3S.2C25H20F8N4O3S/c1-15-22(29)11-23(36(15)40(38,39)21-7-5-20(28)6-8-21)24(37)9-4-17-10-18(12-33-25(17)16-2-3-16)19-13-34-26(35-14-19)27(30,31)32;1-13-18(27)9-21(37(13)41(39,40)16-5-3-15(26)4-6-16)22(38)7-2-14-8-19(34-10-17(14)24(28,29)30)20-11-36-23(12-35-20)25(31,32)33;1-13-19(27)9-20(37(13)41(39,40)17-5-3-16(26)4-6-17)21(38)7-2-14-8-18(22(34-10-14)24(28,29)30)15-11-35-23(36-12-15)25(31,32)33/h5-8,10,12-16,22-23H,2-4,9,11H2,1H3;3-6,8,10-13,18,21H,2,7,9H2,1H3;3-6,8,10-13,19-20H,2,7,9H2,1H3/t15-,22+,23-;13-,18+,21-;13-,19+,20-/m000/s1
InChIKeyAVBBDULGBIDMCX-JECPGWPSSA-N
XLogP16.08
TPSA279.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.60
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one with MolForge

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Related Compounds

tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
CID 122514826
tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
CID 122514833
1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 146886594
3-[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147011302
3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147049298
1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147162849
3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
CID 147766124
3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147870976
1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 148149456
1-[5-Fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 148854717
(5S)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylidene]-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
CID 152782949
3-[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
CID 153200623

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one (CID 157239655) is 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)cn3)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)cnc2C2CC2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cnc(C(F)(F)F)c(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
The InChIKey is AVBBDULGBIDMCX-JECPGWPSSA-N. The full InChI is InChI=1S/C27H25F5N4O3S.2C25H20F8N4O3S/c1-15-22(29)11-23(36(15)40(38,39)21-7-5-20(28)6-8-21)24(37)9-4-17-10-18(12-33-25(17)16-2-3-16)19-13-34-26(35-14-19)27(30,31)32;1-13-18(27)9-21(37(13)41(39,40)16-5-3-15(26)4-6-16)22(38)7-2-14-8-19(34-10-17(14)24(28,29)30)20-11-36-23(12-35-20)25(31,32)33;1-13-19(27)9-20(37(13)41(39,40)17-5-3-16(26)4-6-17)21(38)7-2-14-8-18(22(34-10-14)24(28,29)30)15-11-35-23(36-12-15)25(31,32)33/h5-8,10,12-16,22-23H,2-4,9,11H2,1H3;3-6,8,10-13,18,21H,2,7,9H2,1H3;3-6,8,10-13,19-20H,2,7,9H2,1H3/t15-,22+,23-;13-,18+,21-;13-,19+,20-/m000/s1.
What are the key properties of 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one has a molecular weight of 1797.60 g/mol, XLogP of 16.08, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 157239655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).