(4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C24H21F3N4O3 — CID 130249585

About (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 130249585) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 130249585
• Molecular Formula: C24H21F3N4O3
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.16
• IUPAC Name: (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1ccc(C(=O)N2CC3CC2[C@@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1
• InChI: InChI=1S/C24H21F3N4O3/c1-33-16-4-5-17(18(11-16)22-28-7-2-8-29-22)23(32)31-13-14-9-19(31)20(10-14)34-21-6-3-15(12-30-21)24(25,26)27/h2-8,11-12,14,19-20H,9-10,13H2,1H3/t14?,19?,20-/m0/s1
• InChIKey: DSTQNGFYZOHDRW-DZJIEVIWSA-N
• XLogP: 4.25
• TPSA: 77.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 130249585) is (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(C(=O)N2CC3CC2[C@@H](Oc2ccc(C(F)(F)F)cn2)C3)c(-c2ncccn2)c1.

What is the InChIKey of (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is DSTQNGFYZOHDRW-DZJIEVIWSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-33-16-4-5-17(18(11-16)22-28-7-2-8-29-22)23(32)31-13-14-9-19(31)20(10-14)34-21-6-3-15(12-30-21)24(25,26)27/h2-8,11-12,14,19-20H,9-10,13H2,1H3/t14?,19?,20-/m0/s1.

What are the key properties of (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

(4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 470.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 130249585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).