[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium

C22H31F3N5O+ — CID 147439616

IUPAC[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium
SMILES[H]/N=C(/C=C([NH2+]C(C)C)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N5O/c1-11(2)29-19(7-18(26)12-4-17(22(23,24)25)21(27)28-8-12)20-15-5-13(6-16(15)20)30-9-14(10-30)31-3/h4,7-8,11,13-16,20,26,29H,5-6,9-10H2,1-3H3,(H2,27,28)/p+1/b19-7?,26-18-
InChIKeyDVYVVCBBDNKZGU-MJVPKMJQSA-O
MW438.52 g/mol
LogP2.26
Rot. Bonds7

About [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium

[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium (PubChem CID 147439616) has the molecular formula C22H31F3N5O+ and a molecular weight of 438.52 g/mol. Its IUPAC name is [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium
PubChem CID147439616
Molecular FormulaC22H31F3N5O+
Molecular Weight438.52 g/mol
Exact Mass438.25
IUPAC Name[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium
SMILES[H]/N=C(/C=C([NH2+]C(C)C)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N5O/c1-11(2)29-19(7-18(26)12-4-17(22(23,24)25)21(27)28-8-12)20-15-5-13(6-16(15)20)30-9-14(10-30)31-3/h4,7-8,11,13-16,20,26,29H,5-6,9-10H2,1-3H3,(H2,27,28)/p+1/b19-7?,26-18-
InChIKeyDVYVVCBBDNKZGU-MJVPKMJQSA-O
XLogP2.26
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium?
The IUPAC name of [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium (CID 147439616) is [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium.
What is the SMILES notation for [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium?
The canonical SMILES for [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium is [H]/N=C(/C=C([NH2+]C(C)C)C1C2CC(N3CC(OC)C3)CC21)c1cnc(N)c(C(F)(F)F)c1.
What is the InChIKey of [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium?
The InChIKey is DVYVVCBBDNKZGU-MJVPKMJQSA-O. The full InChI is InChI=1S/C22H30F3N5O/c1-11(2)29-19(7-18(26)12-4-17(22(23,24)25)21(27)28-8-12)20-15-5-13(6-16(15)20)30-9-14(10-30)31-3/h4,7-8,11,13-16,20,26,29H,5-6,9-10H2,1-3H3,(H2,27,28)/p+1/b19-7?,26-18-.
What are the key properties of [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium?
[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium has a molecular weight of 438.52 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-imino-1-[3-(3-methoxyazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]prop-1-enyl]-propan-2-ylazanium is sourced from PubChem (CID 147439616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).