7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C24H20F4N6 — CID 156536302

IUPAC7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC(C)(C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(N)c(F)cc12)C(F)(F)F
InChIInChI=1S/C24H20F4N6/c1-23(2,24(26,27)28)9-8-14-5-3-7-19-15(14)6-4-10-33(19)21-16-11-17(25)18(29)12-20(16)34-13-30-32-22(34)31-21/h3,5,7,11-13H,4,6,10,29H2,1-2H3
InChIKeyKLQDSSLXAWYHGE-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.02
Rot. Bonds1

About 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156536302) has the molecular formula C24H20F4N6 and a molecular weight of 468.46 g/mol. Its IUPAC name is 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156536302
Molecular FormulaC24H20F4N6
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC(C)(C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(N)c(F)cc12)C(F)(F)F
InChIInChI=1S/C24H20F4N6/c1-23(2,24(26,27)28)9-8-14-5-3-7-19-15(14)6-4-10-33(19)21-16-11-17(25)18(29)12-20(16)34-13-30-32-22(34)31-21/h3,5,7,11-13H,4,6,10,29H2,1-2H3
InChIKeyKLQDSSLXAWYHGE-UHFFFAOYSA-N
XLogP5.02
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156536302) is 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is CC(C)(C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(N)c(F)cc12)C(F)(F)F.
What is the InChIKey of 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is KLQDSSLXAWYHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6/c1-23(2,24(26,27)28)9-8-14-5-3-7-19-15(14)6-4-10-33(19)21-16-11-17(25)18(29)12-20(16)34-13-30-32-22(34)31-21/h3,5,7,11-13H,4,6,10,29H2,1-2H3.
What are the key properties of 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 468.46 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156536302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).