N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H20F5N5 — CID 156536265

IUPACN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)(C)C(F)F)c3)c3c(F)cccc3n12
InChIInChI=1S/C24H20F5N5/c1-14-31-32-23-30-21(20-17(25)8-5-9-18(20)34(14)23)33(13-19(26)27)16-7-4-6-15(12-16)10-11-24(2,3)22(28)29/h4-9,12,19,22H,13H2,1-3H3
InChIKeyQTGKNMNCLIQUCV-UHFFFAOYSA-N
MW473.45 g/mol
LogP5.77
Rot. Bonds5

About N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536265) has the molecular formula C24H20F5N5 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536265
Molecular FormulaC24H20F5N5
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC NameN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)(C)C(F)F)c3)c3c(F)cccc3n12
InChIInChI=1S/C24H20F5N5/c1-14-31-32-23-30-21(20-17(25)8-5-9-18(20)34(14)23)33(13-19(26)27)16-7-4-6-15(12-16)10-11-24(2,3)22(28)29/h4-9,12,19,22H,13H2,1-3H3
InChIKeyQTGKNMNCLIQUCV-UHFFFAOYSA-N
XLogP5.77
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.77
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-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536265) is N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)(C)C(F)F)c3)c3c(F)cccc3n12.
What is the InChIKey of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is QTGKNMNCLIQUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5/c1-14-31-32-23-30-21(20-17(25)8-5-9-18(20)34(14)23)33(13-19(26)27)16-7-4-6-15(12-16)10-11-24(2,3)22(28)29/h4-9,12,19,22H,13H2,1-3H3.
What are the key properties of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 473.45 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)phenyl]-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).