N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide

C21H28F3N5O2 — CID 135233665

IUPACN-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide
SMILESCN(N=O)c1nc(C2=CC3CCC2CN3C(=O)CC(F)(F)F)ccc1NCC(C)(C)C
InChIInChI=1S/C21H28F3N5O2/c1-20(2,3)12-25-17-8-7-16(26-19(17)28(4)27-31)15-9-14-6-5-13(15)11-29(14)18(30)10-21(22,23)24/h7-9,13-14,25H,5-6,10-12H2,1-4H3
InChIKeyVJTSDHNBSXKHJG-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.61
Rot. Bonds6

About N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide

N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide (PubChem CID 135233665) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide
PubChem CID135233665
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC NameN-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide
SMILESCN(N=O)c1nc(C2=CC3CCC2CN3C(=O)CC(F)(F)F)ccc1NCC(C)(C)C
InChIInChI=1S/C21H28F3N5O2/c1-20(2,3)12-25-17-8-7-16(26-19(17)28(4)27-31)15-9-14-6-5-13(15)11-29(14)18(30)10-21(22,23)24/h7-9,13-14,25H,5-6,10-12H2,1-4H3
InChIKeyVJTSDHNBSXKHJG-UHFFFAOYSA-N
XLogP4.61
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide 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 N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide?
The IUPAC name of N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide (CID 135233665) is N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide.
What is the SMILES notation for N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide?
The canonical SMILES for N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide is CN(N=O)c1nc(C2=CC3CCC2CN3C(=O)CC(F)(F)F)ccc1NCC(C)(C)C.
What is the InChIKey of N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide?
The InChIKey is VJTSDHNBSXKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-20(2,3)12-25-17-8-7-16(26-19(17)28(4)27-31)15-9-14-6-5-13(15)11-29(14)18(30)10-21(22,23)24/h7-9,13-14,25H,5-6,10-12H2,1-4H3.
What are the key properties of N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide?
N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide has a molecular weight of 439.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide is sourced from PubChem (CID 135233665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).