N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C23H18BrF4N5O3S — CID 134192271

About N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134192271) has the molecular formula C23H18BrF4N5O3S and a molecular weight of 600.39 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 134192271
• Molecular Formula: C23H18BrF4N5O3S
• Molecular Weight: 600.39 g/mol
• Exact Mass: 599.02
• IUPAC Name: N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H18BrF4N5O3S/c24-18-11-29-19(14-9-31-22(32-10-14)23(26,27)28)7-13(18)8-30-21(34)20-12-5-16(6-12)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-4,7,9-12,16,20H,5-6,8H2,(H,30,34)
• InChIKey: SNPWPUSDTUVTLJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.39
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The IUPAC name of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134192271) is N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

What is the SMILES notation for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The canonical SMILES for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The InChIKey is SNPWPUSDTUVTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF4N5O3S/c24-18-11-29-19(14-9-31-22(32-10-14)23(26,27)28)7-13(18)8-30-21(34)20-12-5-16(6-12)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-4,7,9-12,16,20H,5-6,8H2,(H,30,34).

What are the key properties of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 600.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134192271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).