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

C72H77ClF13N13O10S — CID 162042098

IUPACtert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F5N4O3S.C23H24F4N4O3.C11H8F4N4.C11H17NO4.C3H8.ClH/c25-15-1-4-18(5-2-15)37(35,36)33-17-7-13(8-17)22(33)21(34)6-3-16-9-19(20(26)12-30-16)14-10-31-23(32-11-14)24(27,28)29;1-22(2,3)34-21(33)31-15-6-12(7-15)19(31)18(32)5-4-14-8-16(17(24)11-28-14)13-9-29-20(30-10-13)23(25,26)27;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;1-3-2;/h1-2,4-5,9-13,17,22H,3,6-8H2;8-12,15,19H,4-7H2,1-3H3;1,3-5H,2,16H2;6-8H,4-5H2,1-3H3,(H,13,14);3H2,1-2H3;1H/t13?,17?,22-;;;;;/m0...../s1
InChIKeyOOAYFSSAJMVVIU-WVUAONOMSA-N
MW1598.98 g/mol
LogP14.25
Rot. Bonds15

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

tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride (PubChem CID 162042098) has the molecular formula C72H77ClF13N13O10S and a molecular weight of 1598.98 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride
PubChem CID162042098
Molecular FormulaC72H77ClF13N13O10S
Molecular Weight1598.98 g/mol
Exact Mass1597.51
IUPAC Nametert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F5N4O3S.C23H24F4N4O3.C11H8F4N4.C11H17NO4.C3H8.ClH/c25-15-1-4-18(5-2-15)37(35,36)33-17-7-13(8-17)22(33)21(34)6-3-16-9-19(20(26)12-30-16)14-10-31-23(32-11-14)24(27,28)29;1-22(2,3)34-21(33)31-15-6-12(7-15)19(31)18(32)5-4-14-8-16(17(24)11-28-14)13-9-29-20(30-10-13)23(25,26)27;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;1-3-2;/h1-2,4-5,9-13,17,22H,3,6-8H2;8-12,15,19H,4-7H2,1-3H3;1,3-5H,2,16H2;6-8H,4-5H2,1-3H3,(H,13,14);3H2,1-2H3;1H/t13?,17?,22-;;;;;/m0...../s1
InChIKeyOOAYFSSAJMVVIU-WVUAONOMSA-N
XLogP14.25
TPSA309.93 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.98
LogP ≤ 514.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride?
The IUPAC name of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride (CID 162042098) is tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride.
What is the SMILES notation for tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride?
The canonical SMILES for tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.CCC.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride?
The InChIKey is OOAYFSSAJMVVIU-WVUAONOMSA-N. The full InChI is InChI=1S/C24H19F5N4O3S.C23H24F4N4O3.C11H8F4N4.C11H17NO4.C3H8.ClH/c25-15-1-4-18(5-2-15)37(35,36)33-17-7-13(8-17)22(33)21(34)6-3-16-9-19(20(26)12-30-16)14-10-31-23(32-11-14)24(27,28)29;1-22(2,3)34-21(33)31-15-6-12(7-15)19(31)18(32)5-4-14-8-16(17(24)11-28-14)13-9-29-20(30-10-13)23(25,26)27;12-9-5-17-7(2-16)1-8(9)6-3-18-10(19-4-6)11(13,14)15;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14;1-3-2;/h1-2,4-5,9-13,17,22H,3,6-8H2;8-12,15,19H,4-7H2,1-3H3;1,3-5H,2,16H2;6-8H,4-5H2,1-3H3,(H,13,14);3H2,1-2H3;1H/t13?,17?,22-;;;;;/m0...../s1.
What are the key properties of tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride?
tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride has a molecular weight of 1598.98 g/mol, XLogP of 14.25, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;propane;hydrochloride is sourced from PubChem (CID 162042098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).