5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine

C21H26F5N5O — CID 123652270

IUPAC5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C(/C/C(=N\CC(F)F)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F5N5O/c1-32-12-8-31(9-12)11-3-13-14(4-11)19(13)17(29-7-18(22)23)5-16(27)10-2-15(21(24,25)26)20(28)30-6-10/h2,6,11-14,18-19,27H,3-5,7-9H2,1H3,(H2,28,30)/b27-16-,29-17+
InChIKeyYOSDQQDVQWJUGB-OAQIBHLBSA-N
MW459.46 g/mol
LogP3.50
Rot. Bonds8

About 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine

5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123652270) has the molecular formula C21H26F5N5O and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID123652270
Molecular FormulaC21H26F5N5O
Molecular Weight459.46 g/mol
Exact Mass459.21
IUPAC Name5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C(/C/C(=N\CC(F)F)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F5N5O/c1-32-12-8-31(9-12)11-3-13-14(4-11)19(13)17(29-7-18(22)23)5-16(27)10-2-15(21(24,25)26)20(28)30-6-10/h2,6,11-14,18-19,27H,3-5,7-9H2,1H3,(H2,28,30)/b27-16-,29-17+
InChIKeyYOSDQQDVQWJUGB-OAQIBHLBSA-N
XLogP3.50
TPSA87.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine 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 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (CID 123652270) is 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is [H]/N=C(/C/C(=N\CC(F)F)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YOSDQQDVQWJUGB-OAQIBHLBSA-N. The full InChI is InChI=1S/C21H26F5N5O/c1-32-12-8-31(9-12)11-3-13-14(4-11)19(13)17(29-7-18(22)23)5-16(27)10-2-15(21(24,25)26)20(28)30-6-10/h2,6,11-14,18-19,27H,3-5,7-9H2,1H3,(H2,28,30)/b27-16-,29-17+.
What are the key properties of 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 459.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethylimino)-3-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123652270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).