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

C26H25F3N2O3 — CID 139461804

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

1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139461804) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 139461804
• Molecular Formula: C26H25F3N2O3
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.18
• IUPAC Name: 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid
• SMILES: CC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(CC3(C(=O)O)CC3)C2)cn1)C(F)(F)F
• InChI: InChI=1S/C26H25F3N2O3/c1-17(26(27,28)29)34-22-7-5-19(13-30-22)3-2-18-4-6-20-11-24(12-21(20)10-18)14-31(15-24)16-25(8-9-25)23(32)33/h4-7,10,13,17H,8-9,11-12,14-16H2,1H3,(H,32,33)
• InChIKey: QDFCVYYUMSZZKB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	4.08
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 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid (CID 139461804) is 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is CC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(CC3(C(=O)O)CC3)C2)cn1)C(F)(F)F.

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

The InChIKey is QDFCVYYUMSZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-17(26(27,28)29)34-22-7-5-19(13-30-22)3-2-18-4-6-20-11-24(12-21(20)10-18)14-31(15-24)16-25(8-9-25)23(32)33/h4-7,10,13,17H,8-9,11-12,14-16H2,1H3,(H,32,33).

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

1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139461804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).