[(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone

C30H34F3N5O2 — CID 170757650

About [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone

[(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone (PubChem CID 170757650) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone.

Molecular Properties

• Compound Name: [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone
• PubChem CID: 170757650
• Molecular Formula: C30H34F3N5O2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.27
• IUPAC Name: [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone
• SMILES: CC(C)(C)CN1CC2(C1)CN(C(=O)c1cnccn1)C[C@H]2COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C30H34F3N5O2/c1-28(2,3)17-37-18-29(19-37)20-38(27(39)26-13-34-11-12-35-26)14-23(29)15-40-16-24-5-4-6-25(36-24)21-7-9-22(10-8-21)30(31,32)33/h4-13,23H,14-20H2,1-3H3/t23-/m0/s1
• InChIKey: YQTHZLUWSSTTKB-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone?

The IUPAC name of [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone (CID 170757650) is [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone.

What is the SMILES notation for [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone?

The canonical SMILES for [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone is CC(C)(C)CN1CC2(C1)CN(C(=O)c1cnccn1)C[C@H]2COCc1cccc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone?

The InChIKey is YQTHZLUWSSTTKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-28(2,3)17-37-18-29(19-37)20-38(27(39)26-13-34-11-12-35-26)14-23(29)15-40-16-24-5-4-6-25(36-24)21-7-9-22(10-8-21)30(31,32)33/h4-13,23H,14-20H2,1-3H3/t23-/m0/s1.

What are the key properties of [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone?

[(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone has a molecular weight of 553.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-2-(2,2-dimethylpropyl)-5-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methoxymethyl]-2,7-diazaspiro[3.4]octan-7-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 170757650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).