[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

C26H24F4N4O2 — CID 171503947

About [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171503947) has the molecular formula C26H24F4N4O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
• PubChem CID: 171503947
• Molecular Formula: C26H24F4N4O2
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.18
• IUPAC Name: [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
• SMILES: C[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C26H24F4N4O2/c1-15(19-3-2-4-21(24(19)27)26(28,29)30)32-23-12-31-33-22-6-5-17(11-20(22)23)16-7-9-34(10-8-16)25(35)18-13-36-14-18/h2-7,11-12,15,18H,8-10,13-14H2,1H3,(H,32,33)/t15-/m1/s1
• InChIKey: HXRHRDMYZRMUTO-OAHLLOKOSA-N
• XLogP: 5.22
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The IUPAC name of [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (CID 171503947) is [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

What is the SMILES notation for [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The canonical SMILES for [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is C[C@@H](Nc1cnnc2ccc(C3=CCN(C(=O)C4COC4)CC3)cc12)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The InChIKey is HXRHRDMYZRMUTO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F4N4O2/c1-15(19-3-2-4-21(24(19)27)26(28,29)30)32-23-12-31-33-22-6-5-17(11-20(22)23)16-7-9-34(10-8-16)25(35)18-13-36-14-18/h2-7,11-12,15,18H,8-10,13-14H2,1H3,(H,32,33)/t15-/m1/s1.

What are the key properties of [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 500.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171503947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).