3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H24F3N5O5S — CID 134492963

About 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134492963) has the molecular formula C27H24F3N5O5S and a molecular weight of 587.58 g/mol. Its IUPAC name is 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134492963
• Molecular Formula: C27H24F3N5O5S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.15
• IUPAC Name: 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=NSC1CCN(c2cc(C#CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H24F3N5O5S/c28-27(29,30)23-14-18(34-9-7-20(8-10-34)41-33-39)13-17(31-23)2-1-11-40-19-3-4-21-16(12-19)15-35(26(21)38)22-5-6-24(36)32-25(22)37/h3-4,12-14,20,22H,5-11,15H2,(H,32,36,37)
• InChIKey: AZOZFWWKJQMIFV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 121.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134492963) is 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=NSC1CCN(c2cc(C#CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AZOZFWWKJQMIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O5S/c28-27(29,30)23-14-18(34-9-7-20(8-10-34)41-33-39)13-17(31-23)2-1-11-40-19-3-4-21-16(12-19)15-35(26(21)38)22-5-6-24(36)32-25(22)37/h3-4,12-14,20,22H,5-11,15H2,(H,32,36,37).

What are the key properties of 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 587.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-(4-nitrososulfanylpiperidin-1-yl)-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134492963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).