1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C24H19F5N4O3S — CID 161485775

About 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 161485775) has the molecular formula C24H19F5N4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• PubChem CID: 161485775
• Molecular Formula: C24H19F5N4O3S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-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)C1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H19F5N4O3S/c25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29/h2-5,8-11,14,18,22H,1,6-7,12H2/t14-,18-,22?/m0/s1
• InChIKey: JMTSKHUPIUTDAP-RJBFFNDCSA-N
• XLogP: 4.05
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The IUPAC name of 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 161485775) is 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-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)C1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The InChIKey is JMTSKHUPIUTDAP-RJBFFNDCSA-N. The full InChI is InChI=1S/C24H19F5N4O3S/c25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29/h2-5,8-11,14,18,22H,1,6-7,12H2/t14-,18-,22?/m0/s1.

What are the key properties of 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 538.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 161485775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).