(Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine

C23H25F2N7O2 — CID 162442942

IUPAC(Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine
SMILESN/C(=C\N(N)Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc2c(c1)CCN(C1COC1)C2
InChIInChI=1S/C23H25F2N7O2/c24-21(25)23-30-29-22(34-23)16-3-4-18(28-8-16)10-32(27)11-20(26)15-1-2-17-9-31(19-12-33-13-19)6-5-14(17)7-15/h1-4,7-8,11,19,21H,5-6,9-10,12-13,26-27H2/b20-11-
InChIKeyBLUGPMCTYSXNGR-JAIQZWGSSA-N
MW469.50 g/mol
LogP2.46
Rot. Bonds7

About (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine

(Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine (PubChem CID 162442942) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine
PubChem CID162442942
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine
SMILESN/C(=C\N(N)Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc2c(c1)CCN(C1COC1)C2
InChIInChI=1S/C23H25F2N7O2/c24-21(25)23-30-29-22(34-23)16-3-4-18(28-8-16)10-32(27)11-20(26)15-1-2-17-9-31(19-12-33-13-19)6-5-14(17)7-15/h1-4,7-8,11,19,21H,5-6,9-10,12-13,26-27H2/b20-11-
InChIKeyBLUGPMCTYSXNGR-JAIQZWGSSA-N
XLogP2.46
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine?
The IUPAC name of (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine (CID 162442942) is (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine.
What is the SMILES notation for (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine?
The canonical SMILES for (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine is N/C(=C\N(N)Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc2c(c1)CCN(C1COC1)C2.
What is the InChIKey of (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine?
The InChIKey is BLUGPMCTYSXNGR-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c24-21(25)23-30-29-22(34-23)16-3-4-18(28-8-16)10-32(27)11-20(26)15-1-2-17-9-31(19-12-33-13-19)6-5-14(17)7-15/h1-4,7-8,11,19,21H,5-6,9-10,12-13,26-27H2/b20-11-.
What are the key properties of (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine?
(Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine has a molecular weight of 469.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]amino]-1-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethenamine is sourced from PubChem (CID 162442942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).