1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C25H20F6N4O3S — CID 148854717

About 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 148854717) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• PubChem CID: 148854717
• Molecular Formula: C25H20F6N4O3S
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.12
• IUPAC Name: 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• SMILES: O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F6N4O3S/c26-15-2-4-17(5-3-15)39(37,38)35-16-8-18(19(27)9-16)23(35)22(36)6-1-13-7-21(32-12-20(13)28)14-10-33-24(34-11-14)25(29,30)31/h2-5,7,10-12,16,18-19,23H,1,6,8-9H2
• InChIKey: OYDIFPHDIQCHBY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The IUPAC name of 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 148854717) is 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The InChIKey is OYDIFPHDIQCHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c26-15-2-4-17(5-3-15)39(37,38)35-16-8-18(19(27)9-16)23(35)22(36)6-1-13-7-21(32-12-20(13)28)14-10-33-24(34-11-14)25(29,30)31/h2-5,7,10-12,16,18-19,23H,1,6,8-9H2.

What are the key properties of 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 570.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 148854717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).