(5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C24H19ClF3N3O5 — CID 91095102

About (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 91095102) has the molecular formula C24H19ClF3N3O5 and a molecular weight of 521.88 g/mol. Its IUPAC name is (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

• Compound Name: (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
• PubChem CID: 91095102
• Molecular Formula: C24H19ClF3N3O5
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.10
• IUPAC Name: (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCOc3ccc(Cl)cn3)C[C@H]2O)cc1C(F)(F)F
• InChI: InChI=1S/C24H19ClF3N3O5/c1-22-16(32)10-23(36-22,7-8-35-17-6-3-12(25)11-30-17)19-18(22)20(33)31(21(19)34)13-4-5-15(29-2)14(9-13)24(26,27)28/h3-6,9,11,16,32-34H,7-8,10H2,1H3/t16-,22?,23?/m1/s1
• InChIKey: PYKPSNWVKHDSMY-ZUTUBDCJSA-N
• XLogP: 5.18
• TPSA: 101.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The IUPAC name of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 91095102) is (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

What is the SMILES notation for (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The canonical SMILES for (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(CCOc3ccc(Cl)cn3)C[C@H]2O)cc1C(F)(F)F.

What is the InChIKey of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

The InChIKey is PYKPSNWVKHDSMY-ZUTUBDCJSA-N. The full InChI is InChI=1S/C24H19ClF3N3O5/c1-22-16(32)10-23(36-22,7-8-35-17-6-3-12(25)11-30-17)19-18(22)20(33)31(21(19)34)13-4-5-15(29-2)14(9-13)24(26,27)28/h3-6,9,11,16,32-34H,7-8,10H2,1H3/t16-,22?,23?/m1/s1.

What are the key properties of (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?

(5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 521.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 91095102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).