1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine

C89H82F20N14O14S4 — CID 158623717

IUPAC1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
SMILESCCC1[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N(S(=O)(=O)c2ccc(F)cc2)CC[C@@H]1F.CC[C@@H]1C[C@@H](F)CN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(O)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.O=C(O)C1C2CC(F)C(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C26H24F6N4O3S.2C13H13F2NO4S.C11H8F4N4/c1-2-15-9-19(28)14-36(40(38,39)20-6-4-18(27)5-7-20)24(15)23(37)8-3-16-10-22(33-13-21(16)29)17-11-34-25(35-12-17)26(30,31)32;1-2-19-20(28)9-10-36(40(38,39)18-6-4-17(27)5-7-18)24(19)23(37)8-3-15-11-22(33-14-21(15)29)16-12-34-25(35-13-16)26(30,31)32;14-8-1-3-9(4-2-8)21(19,20)16-11-6-7(5-10(11)15)12(16)13(17)18;14-7-1-3-9(4-2-7)21(19,20)16-8-5-10(11(15)6-8)12(16)13(17)18;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15/h4-7,10-13,15,19,24H,2-3,8-9,14H2,1H3;4-7,11-14,19-20,24H,2-3,8-10H2,1H3;1-4,7,10-12H,5-6H2,(H,17,18);1-4,8,10-12H,5-6H2,(H,17,18);1,3-5H,2,16H2/t15-,19-,24?;19?,20-,24-;;;/m10.../s1
InChIKeyHYHZDXFGWFMRQV-SLGQIGKCSA-N
MW2079.95 g/mol
LogP15.28
Rot. Bonds24

About 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine

1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine (PubChem CID 158623717) has the molecular formula C89H82F20N14O14S4 and a molecular weight of 2079.95 g/mol. Its IUPAC name is 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
PubChem CID158623717
Molecular FormulaC89H82F20N14O14S4
Molecular Weight2079.95 g/mol
Exact Mass2078.47
IUPAC Name1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
SMILESCCC1[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N(S(=O)(=O)c2ccc(F)cc2)CC[C@@H]1F.CC[C@@H]1C[C@@H](F)CN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(O)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.O=C(O)C1C2CC(F)C(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/2C26H24F6N4O3S.2C13H13F2NO4S.C11H8F4N4/c1-2-15-9-19(28)14-36(40(38,39)20-6-4-18(27)5-7-20)24(15)23(37)8-3-16-10-22(33-13-21(16)29)17-11-34-25(35-12-17)26(30,31)32;1-2-19-20(28)9-10-36(40(38,39)18-6-4-17(27)5-7-18)24(19)23(37)8-3-15-11-22(33-14-21(15)29)16-12-34-25(35-13-16)26(30,31)32;14-8-1-3-9(4-2-8)21(19,20)16-11-6-7(5-10(11)15)12(16)13(17)18;14-7-1-3-9(4-2-7)21(19,20)16-8-5-10(11(15)6-8)12(16)13(17)18;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15/h4-7,10-13,15,19,24H,2-3,8-9,14H2,1H3;4-7,11-14,19-20,24H,2-3,8-10H2,1H3;1-4,7,10-12H,5-6H2,(H,17,18);1-4,8,10-12H,5-6H2,(H,17,18);1,3-5H,2,16H2/t15-,19-,24?;19?,20-,24-;;;/m10.../s1
InChIKeyHYHZDXFGWFMRQV-SLGQIGKCSA-N
XLogP15.28
TPSA400.29 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.95
LogP ≤ 515.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanamine
CID 157282510
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride
CID 157290627
1-[(1S,2S)-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 157303311
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride
CID 157342788
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)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 157372562
4-(aminochloranuidylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157715399
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;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;hydrochloride
CID 157904959
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 158050382
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-[(5S)-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptan-5-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 158079109
5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;1-[(1S,3S,4S)-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1S,3S,4R)-6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 158156756
3-[2-(azetidin-1-yl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-cyclopropyl-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;1-[(2S,4R,5S)-4-fluoro-1-(3-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 158188861

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
The IUPAC name of 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine (CID 158623717) is 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine is CCC1[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N(S(=O)(=O)c2ccc(F)cc2)CC[C@@H]1F.CC[C@@H]1C[C@@H](F)CN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(O)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.O=C(O)C1C2CC(F)C(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
The InChIKey is HYHZDXFGWFMRQV-SLGQIGKCSA-N. The full InChI is InChI=1S/2C26H24F6N4O3S.2C13H13F2NO4S.C11H8F4N4/c1-2-15-9-19(28)14-36(40(38,39)20-6-4-18(27)5-7-20)24(15)23(37)8-3-16-10-22(33-13-21(16)29)17-11-34-25(35-12-17)26(30,31)32;1-2-19-20(28)9-10-36(40(38,39)18-6-4-17(27)5-7-18)24(19)23(37)8-3-15-11-22(33-14-21(15)29)16-12-34-25(35-13-16)26(30,31)32;14-8-1-3-9(4-2-8)21(19,20)16-11-6-7(5-10(11)15)12(16)13(17)18;14-7-1-3-9(4-2-7)21(19,20)16-8-5-10(11(15)6-8)12(16)13(17)18;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15/h4-7,10-13,15,19,24H,2-3,8-9,14H2,1H3;4-7,11-14,19-20,24H,2-3,8-10H2,1H3;1-4,7,10-12H,5-6H2,(H,17,18);1-4,8,10-12H,5-6H2,(H,17,18);1,3-5H,2,16H2/t15-,19-,24?;19?,20-,24-;;;/m10.../s1.
What are the key properties of 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine has a molecular weight of 2079.95 g/mol, XLogP of 15.28, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-3-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(3R,5R)-3-ethyl-5-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine is sourced from PubChem (CID 158623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).