6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C21H20F3N3O3 — CID 155092985

IUPAC6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(/C=C/c3c(-c4cccnc4C(F)(F)F)noc3C3CC3)C2)C1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)18-15(2-1-7-25-18)16-14(17(30-26-16)13-4-5-13)6-3-12-8-20(9-12)10-27(11-20)19(28)29/h1-3,6-7,12-13H,4-5,8-11H2,(H,28,29)/b6-3+
InChIKeyBUALKFMRBPLUNG-ZZXKWVIFSA-N
MW419.40 g/mol
LogP5.04
Rot. Bonds4

About 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 155092985) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID155092985
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(/C=C/c3c(-c4cccnc4C(F)(F)F)noc3C3CC3)C2)C1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)18-15(2-1-7-25-18)16-14(17(30-26-16)13-4-5-13)6-3-12-8-20(9-12)10-27(11-20)19(28)29/h1-3,6-7,12-13H,4-5,8-11H2,(H,28,29)/b6-3+
InChIKeyBUALKFMRBPLUNG-ZZXKWVIFSA-N
XLogP5.04
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 155092985) is 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid is O=C(O)N1CC2(CC(/C=C/c3c(-c4cccnc4C(F)(F)F)noc3C3CC3)C2)C1.
What is the InChIKey of 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is BUALKFMRBPLUNG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)18-15(2-1-7-25-18)16-14(17(30-26-16)13-4-5-13)6-3-12-8-20(9-12)10-27(11-20)19(28)29/h1-3,6-7,12-13H,4-5,8-11H2,(H,28,29)/b6-3+.
What are the key properties of 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 419.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 155092985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).