(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile

C20H22F3N3O2 — CID 162612042

IUPAC(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc(C(O)C(F)(F)F)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C20H22F3N3O2/c1-12-11-25-16(18(28)20(21,22)23)9-14(12)17(15(10-24)13(2)27)26-7-5-19(3-4-19)6-8-26/h9,11,18,28H,3-8H2,1-2H3/b17-15+
InChIKeyZUDNXWPLGJOWEX-BMRADRMJSA-N
MW393.41 g/mol
LogP3.69
Rot. Bonds4

About (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile

(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile (PubChem CID 162612042) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile
PubChem CID162612042
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(\c1cc(C(O)C(F)(F)F)ncc1C)N1CCC2(CC1)CC2
InChIInChI=1S/C20H22F3N3O2/c1-12-11-25-16(18(28)20(21,22)23)9-14(12)17(15(10-24)13(2)27)26-7-5-19(3-4-19)6-8-26/h9,11,18,28H,3-8H2,1-2H3/b17-15+
InChIKeyZUDNXWPLGJOWEX-BMRADRMJSA-N
XLogP3.69
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile (CID 162612042) is (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(\c1cc(C(O)C(F)(F)F)ncc1C)N1CCC2(CC1)CC2.
What is the InChIKey of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile?
The InChIKey is ZUDNXWPLGJOWEX-BMRADRMJSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-12-11-25-16(18(28)20(21,22)23)9-14(12)17(15(10-24)13(2)27)26-7-5-19(3-4-19)6-8-26/h9,11,18,28H,3-8H2,1-2H3/b17-15+.
What are the key properties of (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile has a molecular weight of 393.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-azaspiro[2.5]octan-6-yl-[5-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 162612042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).