tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C22H23BrF3N5O3 — CID 134192269

IUPACtert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br
InChIInChI=1S/C22H23BrF3N5O3/c1-21(2,3)34-20(33)31-14-4-11(5-14)17(31)18(32)28-7-12-6-16(27-10-15(12)23)13-8-29-19(30-9-13)22(24,25)26/h6,8-11,14,17H,4-5,7H2,1-3H3,(H,28,32)
InChIKeyWRTYUUUGELYMGY-UHFFFAOYSA-N
MW542.36 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 134192269) has the molecular formula C22H23BrF3N5O3 and a molecular weight of 542.36 g/mol. Its IUPAC name is tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID134192269
Molecular FormulaC22H23BrF3N5O3
Molecular Weight542.36 g/mol
Exact Mass541.09
IUPAC Nametert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br
InChIInChI=1S/C22H23BrF3N5O3/c1-21(2,3)34-20(33)31-14-4-11(5-14)17(31)18(32)28-7-12-6-16(27-10-15(12)23)13-8-29-19(30-9-13)22(24,25)26/h6,8-11,14,17H,4-5,7H2,1-3H3,(H,28,32)
InChIKeyWRTYUUUGELYMGY-UHFFFAOYSA-N
XLogP4.33
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 134192269) is tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.
What is the InChIKey of tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is WRTYUUUGELYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N5O3/c1-21(2,3)34-20(33)31-14-4-11(5-14)17(31)18(32)28-7-12-6-16(27-10-15(12)23)13-8-29-19(30-9-13)22(24,25)26/h6,8-11,14,17H,4-5,7H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 542.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 134192269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).