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

C41H46BrCl2F3N6O6 — CID 159786436

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(Br)c1
InChIInChI=1S/C23H24ClF3N4O3.C18H22BrClN2O3/c1-22(2,3)34-21(33)31-15-8-13(9-15)19(31)17(32)5-4-12-6-16(30-18(24)7-12)14-10-28-20(29-11-14)23(25,26)27;1-18(2,3)25-17(24)22-12-8-11(9-12)16(22)13(23)5-4-10-6-14(19)21-15(20)7-10/h6-7,10-11,13,15,19H,4-5,8-9H2,1-3H3;6-7,11-12,16H,4-5,8-9H2,1-3H3
InChIKeyNHZUQNQYVZNOGT-UHFFFAOYSA-N
MW926.66 g/mol
LogP9.51
Rot. Bonds9

About 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

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 (PubChem CID 159786436) has the molecular formula C41H46BrCl2F3N6O6 and a molecular weight of 926.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159786436
Molecular FormulaC41H46BrCl2F3N6O6
Molecular Weight926.66 g/mol
Exact Mass924.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(Br)c1
InChIInChI=1S/C23H24ClF3N4O3.C18H22BrClN2O3/c1-22(2,3)34-21(33)31-15-8-13(9-15)19(31)17(32)5-4-12-6-16(30-18(24)7-12)14-10-28-20(29-11-14)23(25,26)27;1-18(2,3)25-17(24)22-12-8-11(9-12)16(22)13(23)5-4-10-6-14(19)21-15(20)7-10/h6-7,10-11,13,15,19H,4-5,8-9H2,1-3H3;6-7,11-12,16H,4-5,8-9H2,1-3H3
InChIKeyNHZUQNQYVZNOGT-UHFFFAOYSA-N
XLogP9.51
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.66
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1.CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(Cl)nc(Br)c1.
What is the InChIKey of 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?
The InChIKey is NHZUQNQYVZNOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3.C18H22BrClN2O3/c1-22(2,3)34-21(33)31-15-8-13(9-15)19(31)17(32)5-4-12-6-16(30-18(24)7-12)14-10-28-20(29-11-14)23(25,26)27;1-18(2,3)25-17(24)22-12-8-11(9-12)16(22)13(23)5-4-10-6-14(19)21-15(20)7-10/h6-7,10-11,13,15,19H,4-5,8-9H2,1-3H3;6-7,11-12,16H,4-5,8-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 926.66 g/mol, XLogP of 9.51, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159786436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).