tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C45H49F8N9O7 — CID 158016679

IUPACtert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)O.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C23H24F4N4O3.C11H8F4N4.C11H17NO4/c1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h7-10,13,15,19H,4-6,11H2,1-3H3;1,3-5H,2,16H2;6-8H,4-5H2,1-3H3,(H,13,14)/t13?,15-,19-;;6?,7-,8-/m0.0/s1
InChIKeyFFOCLBLXXYIFBQ-DNCBFNMKSA-N
MW979.93 g/mol
LogP7.94
Rot. Bonds8

About tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 158016679) has the molecular formula C45H49F8N9O7 and a molecular weight of 979.93 g/mol. Its IUPAC name is tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID158016679
Molecular FormulaC45H49F8N9O7
Molecular Weight979.93 g/mol
Exact Mass979.36
IUPAC Nametert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)O.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C23H24F4N4O3.C11H8F4N4.C11H17NO4/c1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h7-10,13,15,19H,4-6,11H2,1-3H3;1,3-5H,2,16H2;6-8H,4-5H2,1-3H3,(H,13,14)/t13?,15-,19-;;6?,7-,8-/m0.0/s1
InChIKeyFFOCLBLXXYIFBQ-DNCBFNMKSA-N
XLogP7.94
TPSA216.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.93
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 158415896
1-[(1S,5R)-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 161485775
tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 159558982
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 158790233
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122514862
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 153110614
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147292864
tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379468
tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 137409504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 158016679) is tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)O.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is FFOCLBLXXYIFBQ-DNCBFNMKSA-N. The full InChI is InChI=1S/C23H24F4N4O3.C11H8F4N4.C11H17NO4/c1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14/h7-10,13,15,19H,4-6,11H2,1-3H3;1,3-5H,2,16H2;6-8H,4-5H2,1-3H3,(H,13,14)/t13?,15-,19-;;6?,7-,8-/m0.0/s1.
What are the key properties of tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 979.93 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 158016679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).