3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C47H43Br2F7N8O6S — CID 161108559

IUPAC3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[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(-c2cnc(C(F)(F)F)nc2)ncc1Br.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19BrF4N4O3S.C23H24BrF3N4O3/c25-19-12-30-20(15-10-31-23(32-11-15)24(27,28)29)9-13(19)1-6-21(34)22-14-7-17(8-14)33(22)37(35,36)18-4-2-16(26)3-5-18;1-22(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/h2-5,9-12,14,17,22H,1,6-8H2;8-11,13,15,19H,4-7H2,1-3H3
InChIKeyUJJWCEFFOKDRKJ-UHFFFAOYSA-N
MW1140.77 g/mol
LogP10.03
Rot. Bonds12

About 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 161108559) has the molecular formula C47H43Br2F7N8O6S and a molecular weight of 1140.77 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID161108559
Molecular FormulaC47H43Br2F7N8O6S
Molecular Weight1140.77 g/mol
Exact Mass1138.13
IUPAC Name3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[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(-c2cnc(C(F)(F)F)nc2)ncc1Br.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19BrF4N4O3S.C23H24BrF3N4O3/c25-19-12-30-20(15-10-31-23(32-11-15)24(27,28)29)9-13(19)1-6-21(34)22-14-7-17(8-14)33(22)37(35,36)18-4-2-16(26)3-5-18;1-22(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/h2-5,9-12,14,17,22H,1,6-8H2;8-11,13,15,19H,4-7H2,1-3H3
InChIKeyUJJWCEFFOKDRKJ-UHFFFAOYSA-N
XLogP10.03
TPSA178.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.77
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[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 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 161108559) is 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[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(-c2cnc(C(F)(F)F)nc2)ncc1Br.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is UJJWCEFFOKDRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF4N4O3S.C23H24BrF3N4O3/c25-19-12-30-20(15-10-31-23(32-11-15)24(27,28)29)9-13(19)1-6-21(34)22-14-7-17(8-14)33(22)37(35,36)18-4-2-16(26)3-5-18;1-22(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/h2-5,9-12,14,17,22H,1,6-8H2;8-11,13,15,19H,4-7H2,1-3H3.
What are the key properties of 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 1140.77 g/mol, XLogP of 10.03, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 161108559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).