[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium

About [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium

[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium (PubChem CID 158101729) has the molecular formula C21H27F5N5O+ and a molecular weight of 460.47 g/mol. Its IUPAC name is [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium.

Molecular Properties

Compound Name	[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium
PubChem CID	158101729
Molecular Formula	C21H27F5N5O+
Molecular Weight	460.47 g/mol
Exact Mass	460.21
IUPAC Name	[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium
SMILES	[H]/N=C(/C=C([NH2+]C(C)CC)C12C3CC(NCC(F)(F)F)C1C32)c1cnc(N)c(OC(F)F)c1
InChI	InChI=1S/C21H26F5N5O/c1-3-9(2)31-15(6-12(27)10-4-14(32-19(22)23)18(28)29-7-10)21-11-5-13(17(21)16(11)21)30-8-20(24,25)26/h4,6-7,9,11,13,16-17,19,27,30-31H,3,5,8H2,1-2H3,(H2,28,29)/p+1/b15-6?,27-12-
InChIKey	FPIPTSDODNBOQL-DSNSLTTRSA-O
XLogP	2.67
TPSA	100.63 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium?

The IUPAC name of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium (CID 158101729) is [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium.

What is the SMILES notation for [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium?

The canonical SMILES for [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium is [H]/N=C(/C=C([NH2+]C(C)CC)C12C3CC(NCC(F)(F)F)C1C32)c1cnc(N)c(OC(F)F)c1.

What is the InChIKey of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium?

The InChIKey is FPIPTSDODNBOQL-DSNSLTTRSA-O. The full InChI is InChI=1S/C21H26F5N5O/c1-3-9(2)31-15(6-12(27)10-4-14(32-19(22)23)18(28)29-7-10)21-11-5-13(17(21)16(11)21)30-8-20(24,25)26/h4,6-7,9,11,13,16-17,19,27,30-31H,3,5,8H2,1-2H3,(H2,28,29)/p+1/b15-6?,27-12-.

What are the key properties of [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium?

[3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium has a molecular weight of 460.47 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-3-imino-1-[3-(2,2,2-trifluoroethylamino)-1-tricyclo[3.1.0.02,6]hexanyl]prop-1-enyl]-butan-2-ylazanium is sourced from PubChem (CID 158101729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).