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

C26H25F3N2O3 — CID 139461869

IUPAC3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid
SMILESCC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(C3CC(C(=O)O)C3)C2)cn1)C(F)(F)F
InChIInChI=1S/C26H25F3N2O3/c1-16(26(27,28)29)34-23-7-5-18(13-30-23)3-2-17-4-6-19-11-25(12-21(19)8-17)14-31(15-25)22-9-20(10-22)24(32)33/h4-8,13,16,20,22H,9-12,14-15H2,1H3,(H,32,33)
InChIKeyBMVZBUOZUIQZDX-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.07
Rot. Bonds4

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

3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid (PubChem CID 139461869) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid
PubChem CID139461869
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid
SMILESCC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(C3CC(C(=O)O)C3)C2)cn1)C(F)(F)F
InChIInChI=1S/C26H25F3N2O3/c1-16(26(27,28)29)34-23-7-5-18(13-30-23)3-2-17-4-6-19-11-25(12-21(19)8-17)14-31(15-25)22-9-20(10-22)24(32)33/h4-8,13,16,20,22H,9-12,14-15H2,1H3,(H,32,33)
InChIKeyBMVZBUOZUIQZDX-UHFFFAOYSA-N
XLogP4.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid (CID 139461869) is 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid is CC(Oc1ccc(C#Cc2ccc3c(c2)CC2(C3)CN(C3CC(C(=O)O)C3)C2)cn1)C(F)(F)F.
What is the InChIKey of 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid?
The InChIKey is BMVZBUOZUIQZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-16(26(27,28)29)34-23-7-5-18(13-30-23)3-2-17-4-6-19-11-25(12-21(19)8-17)14-31(15-25)22-9-20(10-22)24(32)33/h4-8,13,16,20,22H,9-12,14-15H2,1H3,(H,32,33).
What are the key properties of 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid?
3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]ethynyl]spiro[1,3-dihydroindene-2,3'-azetidine]-1'-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139461869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).