2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol

C21H26F3N3O — CID 166702722

IUPAC2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol
SMILESC=C(C(O)C1CC1)N(/C=C(\CC)c1cnc(N)c(C(F)(F)F)c1)C1CC=C1C
InChIInChI=1S/C21H26F3N3O/c1-4-14(16-9-17(21(22,23)24)20(25)26-10-16)11-27(18-8-5-12(18)2)13(3)19(28)15-6-7-15/h5,9-11,15,18-19,28H,3-4,6-8H2,1-2H3,(H2,25,26)/b14-11+
InChIKeyDEFHRFMCBVYTCV-SDNWHVSQSA-N
MW393.45 g/mol
LogP4.74
Rot. Bonds7

About 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol

2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol (PubChem CID 166702722) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol.

Molecular Properties

Compound Name2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol
PubChem CID166702722
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol
SMILESC=C(C(O)C1CC1)N(/C=C(\CC)c1cnc(N)c(C(F)(F)F)c1)C1CC=C1C
InChIInChI=1S/C21H26F3N3O/c1-4-14(16-9-17(21(22,23)24)20(25)26-10-16)11-27(18-8-5-12(18)2)13(3)19(28)15-6-7-15/h5,9-11,15,18-19,28H,3-4,6-8H2,1-2H3,(H2,25,26)/b14-11+
InChIKeyDEFHRFMCBVYTCV-SDNWHVSQSA-N
XLogP4.74
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol?
The IUPAC name of 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol (CID 166702722) is 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol.
What is the SMILES notation for 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol?
The canonical SMILES for 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol is C=C(C(O)C1CC1)N(/C=C(\CC)c1cnc(N)c(C(F)(F)F)c1)C1CC=C1C.
What is the InChIKey of 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol?
The InChIKey is DEFHRFMCBVYTCV-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-4-14(16-9-17(21(22,23)24)20(25)26-10-16)11-27(18-8-5-12(18)2)13(3)19(28)15-6-7-15/h5,9-11,15,18-19,28H,3-4,6-8H2,1-2H3,(H2,25,26)/b14-11+.
What are the key properties of 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol?
2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol has a molecular weight of 393.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]but-1-enyl]-(2-methylcyclobut-2-en-1-yl)amino]-1-cyclopropylprop-2-en-1-ol is sourced from PubChem (CID 166702722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).