1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C25H19F7N4O4S — CID 146821155

About 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 146821155) has the molecular formula C25H19F7N4O4S and a molecular weight of 604.50 g/mol. Its IUPAC name is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• PubChem CID: 146821155
• Molecular Formula: C25H19F7N4O4S
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.10
• IUPAC Name: 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• SMILES: O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1OC(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H19F7N4O4S/c26-16-2-4-18(5-3-16)41(38,39)36-17-7-14(8-17)22(36)20(37)6-1-13-9-19(33-12-21(13)40-25(30,31)32)15-10-34-23(35-11-15)24(27,28)29/h2-5,9-12,14,17,22H,1,6-8H2/t14?,17?,22-/m0/s1
• InChIKey: SCBHHTJIKQXVRX-ANVANCSPSA-N
• XLogP: 4.95
• TPSA: 102.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 146821155) is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1OC(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The InChIKey is SCBHHTJIKQXVRX-ANVANCSPSA-N. The full InChI is InChI=1S/C25H19F7N4O4S/c26-16-2-4-18(5-3-16)41(38,39)36-17-7-14(8-17)22(36)20(37)6-1-13-9-19(33-12-21(13)40-25(30,31)32)15-10-34-23(35-11-15)24(27,28)29/h2-5,9-12,14,17,22H,1,6-8H2/t14?,17?,22-/m0/s1.

What are the key properties of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 604.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 146821155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).