[3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H21F3N4O2 — CID 141490147

About [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 141490147) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 141490147
• Molecular Formula: C23H21F3N4O2
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.16
• IUPAC Name: [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)c1-c1ccc[nH]1
• InChI: InChI=1S/C23H21F3N4O2/c1-13-4-2-5-15(21(13)16-6-3-9-27-16)22(31)30-14-7-8-17(30)18(10-14)32-20-12-28-19(11-29-20)23(24,25)26/h2-6,9,11-12,14,17-18,27H,7-8,10H2,1H3/t14-,17+,18-/m1/s1
• InChIKey: UCSJGUPJXWPTCP-FHLIZLRMSA-N
• XLogP: 4.62
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 141490147) is [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)c1-c1ccc[nH]1.

What is the InChIKey of [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is UCSJGUPJXWPTCP-FHLIZLRMSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-13-4-2-5-15(21(13)16-6-3-9-27-16)22(31)30-14-7-8-17(30)18(10-14)32-20-12-28-19(11-29-20)23(24,25)26/h2-6,9,11-12,14,17-18,27H,7-8,10H2,1H3/t14-,17+,18-/m1/s1.

What are the key properties of [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

[3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 442.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2-(1H-pyrrol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 141490147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).