2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid

C23H21F3N2O3 — CID 146371277

About 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid

2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid (PubChem CID 146371277) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid
• PubChem CID: 146371277
• Molecular Formula: C23H21F3N2O3
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.15
• IUPAC Name: 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid
• SMILES: CC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(CC(=O)O)C2)cn1)C(F)(F)F
• InChI: InChI=1S/C23H21F3N2O3/c1-15(23(24,25)26)31-20-7-5-17(11-27-20)3-2-16-4-6-18-9-22(10-19(18)8-16)13-28(14-22)12-21(29)30/h4-8,11,15H,9-10,12-14H2,1H3,(H,29,30)
• InChIKey: IMNFNWKOYQDIAZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?

The IUPAC name of 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid (CID 146371277) is 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?

The canonical SMILES for 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid is CC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(CC(=O)O)C2)cn1)C(F)(F)F.

What is the InChIKey of 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?

The InChIKey is IMNFNWKOYQDIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-15(23(24,25)26)31-20-7-5-17(11-27-20)3-2-16-4-6-18-9-22(10-19(18)8-16)13-28(14-22)12-21(29)30/h4-8,11,15H,9-10,12-14H2,1H3,(H,29,30).

What are the key properties of 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid?

2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid has a molecular weight of 430.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]acetic acid is sourced from PubChem (CID 146371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).