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

C87H74F20N14O14S4 — CID 158495672

IUPAC5-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
SMILESNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1[C@@H]2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C2C[C@@H](C[C@@H]2F)N1S(=O)(=O)c1ccc(F)cc1.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/2C25H20F6N4O3S.2C13H13F2NO4S.C11H8F4N4/c2*26-15-2-4-17(5-3-15)39(37,38)35-16-8-18(19(27)9-16)23(35)22(36)6-1-13-7-21(32-12-20(13)28)14-10-33-24(34-11-14)25(29,30)31;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/h2*2-5,7,10-12,16,18-19,23H,1,6,8-9H2;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/t16?,18-,19?,23?;16-,18?,19-,23-;;;/m10.../s1
InChIKeyHJGHCCYEIDREDK-NHQNMKCYSA-N
MW2047.86 g/mol
LogP14.01
Rot. Bonds22

About 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

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 (PubChem CID 158495672) has the molecular formula C87H74F20N14O14S4 and a molecular weight of 2047.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158495672
Molecular FormulaC87H74F20N14O14S4
Molecular Weight2047.86 g/mol
Exact Mass2046.41
IUPAC Name5-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
SMILESNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1[C@@H]2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C2C[C@@H](C[C@@H]2F)N1S(=O)(=O)c1ccc(F)cc1.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/2C25H20F6N4O3S.2C13H13F2NO4S.C11H8F4N4/c2*26-15-2-4-17(5-3-15)39(37,38)35-16-8-18(19(27)9-16)23(35)22(36)6-1-13-7-21(32-12-20(13)28)14-10-33-24(34-11-14)25(29,30)31;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/h2*2-5,7,10-12,16,18-19,23H,1,6,8-9H2;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/t16?,18-,19?,23?;16-,18?,19-,23-;;;/m10.../s1
InChIKeyHJGHCCYEIDREDK-NHQNMKCYSA-N
XLogP14.01
TPSA400.29 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.86
LogP ≤ 514.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Related Compounds

(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
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
3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(2R)-1-(4-fluorophenyl)sulfonyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 157521020
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-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one;bis(1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]propan-1-one);4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile
CID 157945322
1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2R,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3aR,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid;[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methanamine;hydrochloride
CID 157971756
(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
(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
tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 158506768
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1[C@@H]2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C2C[C@@H](C[C@@H]2F)N1S(=O)(=O)c1ccc(F)cc1.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 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?
The InChIKey is HJGHCCYEIDREDK-NHQNMKCYSA-N. The full InChI is InChI=1S/2C25H20F6N4O3S.2C13H13F2NO4S.C11H8F4N4/c2*26-15-2-4-17(5-3-15)39(37,38)35-16-8-18(19(27)9-16)23(35)22(36)6-1-13-7-21(32-12-20(13)28)14-10-33-24(34-11-14)25(29,30)31;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/h2*2-5,7,10-12,16,18-19,23H,1,6,8-9H2;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/t16?,18-,19?,23?;16-,18?,19-,23-;;;/m10.../s1.
What are the key properties of 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?
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 has a molecular weight of 2047.86 g/mol, XLogP of 14.01, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158495672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).