7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H18F5N5 — CID 156800500

IUPAC7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cc(F)cc(C#CC3(C(F)(F)F)CC3)c1)c1cc(F)ccc12
InChIInChI=1S/C23H18F5N5/c1-31-13-33-19-4-3-15(24)12-18(19)20(29-21(33)30-31)32(2)17-10-14(9-16(25)11-17)5-6-22(7-8-22)23(26,27)28/h3-4,9-12H,7-8,13H2,1-2H3
InChIKeyLCBMEYKKARFVLX-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.54
Rot. Bonds1

About 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800500) has the molecular formula C23H18F5N5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800500
Molecular FormulaC23H18F5N5
Molecular Weight459.42 g/mol
Exact Mass459.15
IUPAC Name7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cc(F)cc(C#CC3(C(F)(F)F)CC3)c1)c1cc(F)ccc12
InChIInChI=1S/C23H18F5N5/c1-31-13-33-19-4-3-15(24)12-18(19)20(29-21(33)30-31)32(2)17-10-14(9-16(25)11-17)5-6-22(7-8-22)23(26,27)28/h3-4,9-12H,7-8,13H2,1-2H3
InChIKeyLCBMEYKKARFVLX-UHFFFAOYSA-N
XLogP4.54
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800500) is 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CN2C(=N1)N=C(N(C)c1cc(F)cc(C#CC3(C(F)(F)F)CC3)c1)c1cc(F)ccc12.
What is the InChIKey of 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is LCBMEYKKARFVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5/c1-31-13-33-19-4-3-15(24)12-18(19)20(29-21(33)30-31)32(2)17-10-14(9-16(25)11-17)5-6-22(7-8-22)23(26,27)28/h3-4,9-12H,7-8,13H2,1-2H3.
What are the key properties of 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 459.42 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).