2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C20H24F3N5O2 — CID 71611590

IUPAC2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(C(F)(F)F)n3)cn1)CC2
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)18-25-17(26-27-18)14-1-2-15(24-12-14)28-9-7-19(8-10-28)5-3-13(4-6-19)11-16(29)30/h1-2,12-13H,3-11H2,(H,29,30)(H,25,26,27)
InChIKeyVBQUSMBKQGIURP-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.14
Rot. Bonds4

About 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 71611590) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID71611590
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(C(F)(F)F)n3)cn1)CC2
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)18-25-17(26-27-18)14-1-2-15(24-12-14)28-9-7-19(8-10-28)5-3-13(4-6-19)11-16(29)30/h1-2,12-13H,3-11H2,(H,29,30)(H,25,26,27)
InChIKeyVBQUSMBKQGIURP-UHFFFAOYSA-N
XLogP4.14
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 71611590) is 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(C(F)(F)F)n3)cn1)CC2.
What is the InChIKey of 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is VBQUSMBKQGIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-20(22,23)18-25-17(26-27-18)14-1-2-15(24-12-14)28-9-7-19(8-10-28)5-3-13(4-6-19)11-16(29)30/h1-2,12-13H,3-11H2,(H,29,30)(H,25,26,27).
What are the key properties of 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 423.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 71611590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).