(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C24H20F5N5O — CID 140702369

About (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702369) has the molecular formula C24H20F5N5O and a molecular weight of 489.45 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702369
• Molecular Formula: C24H20F5N5O
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.16
• IUPAC Name: (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1F)C2
• InChI: InChI=1S/C24H20F5N5O/c25-15-3-4-16(21-30-6-1-7-31-21)17(10-15)23(35)34-12-13-2-5-20(34)19(8-13)33-22-18(26)9-14(11-32-22)24(27,28)29/h1,3-4,6-7,9-11,13,19-20H,2,5,8,12H2,(H,32,33)/t13-,19+,20-/m0/s1
• InChIKey: OZPSUPRNHIGLLF-SVIJTADQSA-N
• XLogP: 4.94
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702369) is (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cc(F)ccc1-c1ncccn1)N1C[C@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cc1F)C2.

What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is OZPSUPRNHIGLLF-SVIJTADQSA-N. The full InChI is InChI=1S/C24H20F5N5O/c25-15-3-4-16(21-30-6-1-7-31-21)17(10-15)23(35)34-12-13-2-5-20(34)19(8-13)33-22-18(26)9-14(11-32-22)24(27,28)29/h1,3-4,6-7,9-11,13,19-20H,2,5,8,12H2,(H,32,33)/t13-,19+,20-/m0/s1.

What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 489.45 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).