1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one

C20H20F3N7O — CID 166476170

IUPAC1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1Cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc3nncn3c2C1
InChIInChI=1S/C20H20F3N7O/c1-10(2)18(31)29-7-15-16(8-29)30-9-25-28-19(30)27-17(15)26-11(3)12-4-13(20(21,22)23)6-14(24)5-12/h4-6,9,11H,1,7-8,24H2,2-3H3,(H,26,27,28)
InChIKeyBEYSUWPHLMRFNF-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.32
Rot. Bonds4

About 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one

1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one (PubChem CID 166476170) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one
PubChem CID166476170
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1Cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc3nncn3c2C1
InChIInChI=1S/C20H20F3N7O/c1-10(2)18(31)29-7-15-16(8-29)30-9-25-28-19(30)27-17(15)26-11(3)12-4-13(20(21,22)23)6-14(24)5-12/h4-6,9,11H,1,7-8,24H2,2-3H3,(H,26,27,28)
InChIKeyBEYSUWPHLMRFNF-UHFFFAOYSA-N
XLogP3.32
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one (CID 166476170) is 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1Cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc3nncn3c2C1.
What is the InChIKey of 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one?
The InChIKey is BEYSUWPHLMRFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-10(2)18(31)29-7-15-16(8-29)30-9-25-28-19(30)27-17(15)26-11(3)12-4-13(20(21,22)23)6-14(24)5-12/h4-6,9,11H,1,7-8,24H2,2-3H3,(H,26,27,28).
What are the key properties of 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one?
1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one has a molecular weight of 431.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 166476170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).