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

C23H16F5N5 — CID 156536762

IUPACN-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C23H16F5N5/c1-2-32(20-18-12-15(24)3-4-19(18)33-13-29-31-21(33)30-20)17-10-14(9-16(25)11-17)5-6-22(7-8-22)23(26,27)28/h3-4,9-13H,2,7-8H2,1H3
InChIKeyIDILOQUEAUGZOC-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.41
Rot. Bonds3

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

N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536762) has the molecular formula C23H16F5N5 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536762
Molecular FormulaC23H16F5N5
Molecular Weight457.41 g/mol
Exact Mass457.13
IUPAC NameN-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCN(c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C23H16F5N5/c1-2-32(20-18-12-15(24)3-4-19(18)33-13-29-31-21(33)30-20)17-10-14(9-16(25)11-17)5-6-22(7-8-22)23(26,27)28/h3-4,9-13H,2,7-8H2,1H3
InChIKeyIDILOQUEAUGZOC-UHFFFAOYSA-N
XLogP5.41
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536762) is N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCN(c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2ccc(F)cc12.
What is the InChIKey of N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is IDILOQUEAUGZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5/c1-2-32(20-18-12-15(24)3-4-19(18)33-13-29-31-21(33)30-20)17-10-14(9-16(25)11-17)5-6-22(7-8-22)23(26,27)28/h3-4,9-13H,2,7-8H2,1H3.
What are the key properties of N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 457.41 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).