tert-butyl 3-[3-[5-bromo-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

C34H41BrF3N5O7 — CID 157181047

IUPACtert-butyl 3-[3-[5-bromo-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
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C23H24BrF3N4O3.C11H17NO4/c1-22(2,3)34-21(33)31-15-6-13(7-15)19(31)18(32)5-4-12-8-17(28-11-16(12)24)14-9-29-20(30-10-14)23(25,26)27;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,13,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyAOOMMWNOTIECSW-UHFFFAOYSA-N
MW768.63 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl 3-[3-[5-bromo-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

tert-butyl 3-[3-[5-bromo-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 (PubChem CID 157181047) has the molecular formula C34H41BrF3N5O7 and a molecular weight of 768.63 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-bromo-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.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-bromo-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
PubChem CID157181047
Molecular FormulaC34H41BrF3N5O7
Molecular Weight768.63 g/mol
Exact Mass767.21
IUPAC Nametert-butyl 3-[3-[5-bromo-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
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O
InChIInChI=1S/C23H24BrF3N4O3.C11H17NO4/c1-22(2,3)34-21(33)31-15-6-13(7-15)19(31)18(32)5-4-12-8-17(28-11-16(12)24)14-9-29-20(30-10-14)23(25,26)27;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,13,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyAOOMMWNOTIECSW-UHFFFAOYSA-N
XLogP6.69
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.63
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[3-[5-bromo-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 with MolForge

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Related Compounds

tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158207018
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
tert-butyl (2S,3S,5S)-2,3-dimethyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4S,5S)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158536936
Tert-butyl 3-[3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]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 159492587
Tert-butyl 3-[3-[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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 159744723
Tert-butyl 3-[3-(2-bromo-6-chloro-4-pyridinyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;tert-butyl 3-[3-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 159786436
[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tert-butyl (2S,3R,5S)-5-[3-[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159858460
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 161037887
[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine;tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 161888599
Tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 157181048
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-bromo-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?
The IUPAC name of tert-butyl 3-[3-[5-bromo-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 157181047) is tert-butyl 3-[3-[5-bromo-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.
What is the SMILES notation for tert-butyl 3-[3-[5-bromo-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?
The canonical SMILES for tert-butyl 3-[3-[5-bromo-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 is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)O.
What is the InChIKey of tert-butyl 3-[3-[5-bromo-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?
The InChIKey is AOOMMWNOTIECSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N4O3.C11H17NO4/c1-22(2,3)34-21(33)31-15-6-13(7-15)19(31)18(32)5-4-12-8-17(28-11-16(12)24)14-9-29-20(30-10-14)23(25,26)27;1-11(2,3)16-10(15)12-7-4-6(5-7)8(12)9(13)14/h8-11,13,15,19H,4-7H2,1-3H3;6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-[3-[5-bromo-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?
tert-butyl 3-[3-[5-bromo-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 has a molecular weight of 768.63 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-bromo-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 is sourced from PubChem (CID 157181047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).