(1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one

C34H26F7N3O2 — CID 89320364

About (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one

(1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one (PubChem CID 89320364) has the molecular formula C34H26F7N3O2 and a molecular weight of 641.59 g/mol. Its IUPAC name is (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one
• PubChem CID: 89320364
• Molecular Formula: C34H26F7N3O2
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.19
• IUPAC Name: (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1Cn2c(cc(-c3cnn(Cc4ccccc4)c3)cc2=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H26F7N3O2/c1-20(23-11-26(33(36,37)38)15-27(12-23)34(39,40)41)46-30-19-44-29(32(30)22-7-9-28(35)10-8-22)13-24(14-31(44)45)25-16-42-43(18-25)17-21-5-3-2-4-6-21/h2-16,18,20,30,32H,17,19H2,1H3/t20-,30+,32+/m1/s1
• InChIKey: LHAZZDUDHMGINN-FCVSNQBNSA-N
• XLogP: 8.23
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one?

The IUPAC name of (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one (CID 89320364) is (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one.

What is the SMILES notation for (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one?

The canonical SMILES for (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one is C[C@@H](O[C@H]1Cn2c(cc(-c3cnn(Cc4ccccc4)c3)cc2=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one?

The InChIKey is LHAZZDUDHMGINN-FCVSNQBNSA-N. The full InChI is InChI=1S/C34H26F7N3O2/c1-20(23-11-26(33(36,37)38)15-27(12-23)34(39,40)41)46-30-19-44-29(32(30)22-7-9-28(35)10-8-22)13-24(14-31(44)45)25-16-42-43(18-25)17-21-5-3-2-4-6-21/h2-16,18,20,30,32H,17,19H2,1H3/t20-,30+,32+/m1/s1.

What are the key properties of (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one?

(1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 641.59 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-7-(1-benzylpyrazol-4-yl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 89320364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).