(1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile

C20H20F6N6O — CID 129232896

IUPAC(1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CC1(Nc2nc3c(OC(C)C(F)(F)F)ccc(C(F)(F)F)n3n2)[C@@H]2CC[C@H]1CN(C#N)C2
InChIInChI=1S/C20H20F6N6O/c1-3-18(12-4-5-13(18)9-31(8-12)10-27)29-17-28-16-14(33-11(2)19(21,22)23)6-7-15(20(24,25)26)32(16)30-17/h3,6-7,11-13H,1,4-5,8-9H2,2H3,(H,29,30)/t11?,12-,13+,18?
InChIKeyWNUJRMCVDRQFQY-LJVRBFTLSA-N
MW474.41 g/mol
LogP4.24
Rot. Bonds5

About (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile

(1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 129232896) has the molecular formula C20H20F6N6O and a molecular weight of 474.41 g/mol. Its IUPAC name is (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID129232896
Molecular FormulaC20H20F6N6O
Molecular Weight474.41 g/mol
Exact Mass474.16
IUPAC Name(1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESC=CC1(Nc2nc3c(OC(C)C(F)(F)F)ccc(C(F)(F)F)n3n2)[C@@H]2CC[C@H]1CN(C#N)C2
InChIInChI=1S/C20H20F6N6O/c1-3-18(12-4-5-13(18)9-31(8-12)10-27)29-17-28-16-14(33-11(2)19(21,22)23)6-7-15(20(24,25)26)32(16)30-17/h3,6-7,11-13H,1,4-5,8-9H2,2H3,(H,29,30)/t11?,12-,13+,18?
InChIKeyWNUJRMCVDRQFQY-LJVRBFTLSA-N
XLogP4.24
TPSA78.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile 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 (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile (CID 129232896) is (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile is C=CC1(Nc2nc3c(OC(C)C(F)(F)F)ccc(C(F)(F)F)n3n2)[C@@H]2CC[C@H]1CN(C#N)C2.
What is the InChIKey of (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is WNUJRMCVDRQFQY-LJVRBFTLSA-N. The full InChI is InChI=1S/C20H20F6N6O/c1-3-18(12-4-5-13(18)9-31(8-12)10-27)29-17-28-16-14(33-11(2)19(21,22)23)6-7-15(20(24,25)26)32(16)30-17/h3,6-7,11-13H,1,4-5,8-9H2,2H3,(H,29,30)/t11?,12-,13+,18?.
What are the key properties of (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile?
(1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 474.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-ethenyl-8-[[5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 129232896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).