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

C24H19F6N5 — CID 156536568

IUPACN-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)cccc3n12
InChIInChI=1S/C24H19F6N5/c1-14-32-33-22-31-21(20-17(25)8-5-9-18(20)35(14)22)34(13-19(26)27)16-7-4-6-15(12-16)10-11-23(2,3)24(28,29)30/h4-9,12,19H,13H2,1-3H3
InChIKeyZYSMQZJPAMINAZ-UHFFFAOYSA-N
MW491.44 g/mol
LogP6.07
Rot. Bonds4

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

N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536568) has the molecular formula C24H19F6N5 and a molecular weight of 491.44 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536568
Molecular FormulaC24H19F6N5
Molecular Weight491.44 g/mol
Exact Mass491.15
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)cccc3n12
InChIInChI=1S/C24H19F6N5/c1-14-32-33-22-31-21(20-17(25)8-5-9-18(20)35(14)22)34(13-19(26)27)16-7-4-6-15(12-16)10-11-23(2,3)24(28,29)30/h4-9,12,19H,13H2,1-3H3
InChIKeyZYSMQZJPAMINAZ-UHFFFAOYSA-N
XLogP6.07
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[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 N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536568) is N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cccc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)cccc3n12.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ZYSMQZJPAMINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5/c1-14-32-33-22-31-21(20-17(25)8-5-9-18(20)35(14)22)34(13-19(26)27)16-7-4-6-15(12-16)10-11-23(2,3)24(28,29)30/h4-9,12,19H,13H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 491.44 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).