tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride

C72H74ClF19N16O10S — CID 159685547

IUPACtert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S.C23H23F6N5O3.C11H7F6N5.C11H17NO4.C3H8.ClH/c25-14-1-4-17(5-2-14)40(38,39)36-16-7-12(8-16)20(36)19(37)6-3-15-9-18(35-22(34-15)24(29,30)31)13-10-32-21(33-11-13)23(26,27)28;1-21(2,3)37-20(36)34-14-6-11(7-14)17(34)16(35)5-4-13-8-15(33-19(32-13)23(27,28)29)12-9-30-18(31-10-12)22(24,25)26;12-10(13,14)8-19-3-5(4-20-8)7-1-6(2-18)21-9(22-7)11(15,16)17;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;1-3-2;/h1-2,4-5,9-12,16,20H,3,6-8H2;8-11,14,17H,4-7H2,1-3H3;1,3-4H,2,18H2;6-8H,4-5H2,1-3H3,(H,13,14);3H2,1-2H3;1H/t12?,16?,20-;;;;;/m0...../s1
InChIKeyNWINNTNJIFABBO-ODZFIDOFSA-N
MW1751.97 g/mol
LogP15.07
Rot. Bonds15

About tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride

tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride (PubChem CID 159685547) has the molecular formula C72H74ClF19N16O10S and a molecular weight of 1751.97 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride
PubChem CID159685547
Molecular FormulaC72H74ClF19N16O10S
Molecular Weight1751.97 g/mol
Exact Mass1750.49
IUPAC Nametert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S.C23H23F6N5O3.C11H7F6N5.C11H17NO4.C3H8.ClH/c25-14-1-4-17(5-2-14)40(38,39)36-16-7-12(8-16)20(36)19(37)6-3-15-9-18(35-22(34-15)24(29,30)31)13-10-32-21(33-11-13)23(26,27)28;1-21(2,3)37-20(36)34-14-6-11(7-14)17(34)16(35)5-4-13-8-15(33-19(32-13)23(27,28)29)12-9-30-18(31-10-12)22(24,25)26;12-10(13,14)8-19-3-5(4-20-8)7-1-6(2-18)21-9(22-7)11(15,16)17;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;1-3-2;/h1-2,4-5,9-12,16,20H,3,6-8H2;8-11,14,17H,4-7H2,1-3H3;1,3-4H,2,18H2;6-8H,4-5H2,1-3H3,(H,13,14);3H2,1-2H3;1H/t12?,16?,20-;;;;;/m0...../s1
InChIKeyNWINNTNJIFABBO-ODZFIDOFSA-N
XLogP15.07
TPSA348.60 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.97
LogP ≤ 515.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride with MolForge

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Related Compounds

3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 157234722
3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;cyclopropylboronic acid;3-[5-cyclopropyl-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;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;oxolane;propane;hydrochloride
CID 157272897
(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
4-(aminochloranuidylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;tert-butyl (6S)-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(6S)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 157930070
3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 157976290
CID 157997142
CID 157997142
(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
tert-butyl (1R,3S,5R)-3-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
CID 158100452
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
(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid;1-[(2R,3R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
CID 158234599
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
CID 158287974
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,5S)-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;1-[(4S)-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;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
CID 158495672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?
The IUPAC name of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride (CID 159685547) is tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?
The InChIKey is NWINNTNJIFABBO-ODZFIDOFSA-N. The full InChI is InChI=1S/C24H18F7N5O3S.C23H23F6N5O3.C11H7F6N5.C11H17NO4.C3H8.ClH/c25-14-1-4-17(5-2-14)40(38,39)36-16-7-12(8-16)20(36)19(37)6-3-15-9-18(35-22(34-15)24(29,30)31)13-10-32-21(33-11-13)23(26,27)28;1-21(2,3)37-20(36)34-14-6-11(7-14)17(34)16(35)5-4-13-8-15(33-19(32-13)23(27,28)29)12-9-30-18(31-10-12)22(24,25)26;12-10(13,14)8-19-3-5(4-20-8)7-1-6(2-18)21-9(22-7)11(15,16)17;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;1-3-2;/h1-2,4-5,9-12,16,20H,3,6-8H2;8-11,14,17H,4-7H2,1-3H3;1,3-4H,2,18H2;6-8H,4-5H2,1-3H3,(H,13,14);3H2,1-2H3;1H/t12?,16?,20-;;;;;/m0...../s1.
What are the key properties of tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride?
tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride has a molecular weight of 1751.97 g/mol, XLogP of 15.07, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 159685547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).