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

C24H21F4N5O — CID 175790675

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

[2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 175790675) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 175790675
• Molecular Formula: C24H21F4N5O
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.17
• IUPAC Name: [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: O=C(c1cccnc1-c1ncccc1F)N1CC2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C24H21F4N5O/c25-17-4-2-10-30-22(17)21-16(3-1-9-29-21)23(34)33-13-14-5-7-19(33)18(11-14)32-20-8-6-15(12-31-20)24(26,27)28/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2,(H,31,32)/t14?,18-,19+/m1/s1
• InChIKey: CRWLAVGKVYFICC-BRQZFJGMSA-N
• XLogP: 4.80
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 175790675) is [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccnc1-c1ncccc1F)N1CC2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)cn1)C2.

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

The InChIKey is CRWLAVGKVYFICC-BRQZFJGMSA-N. The full InChI is InChI=1S/C24H21F4N5O/c25-17-4-2-10-30-22(17)21-16(3-1-9-29-21)23(34)33-13-14-5-7-19(33)18(11-14)32-20-8-6-15(12-31-20)24(26,27)28/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2,(H,31,32)/t14?,18-,19+/m1/s1.

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

[2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 471.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 175790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).