N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H17F8N5 — CID 156536332

IUPACN-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)c(F)ccc3n12
InChIInChI=1S/C24H17F8N5/c1-12-34-35-22-33-21(19-17(37(12)22)5-4-16(26)20(19)29)36(11-18(27)28)15-9-13(8-14(25)10-15)6-7-23(2,3)24(30,31)32/h4-5,8-10,18H,11H2,1-3H3
InChIKeyVNQJWOVQRDCWFG-UHFFFAOYSA-N
MW527.42 g/mol
LogP6.35
Rot. Bonds4

About N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536332) has the molecular formula C24H17F8N5 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536332
Molecular FormulaC24H17F8N5
Molecular Weight527.42 g/mol
Exact Mass527.14
IUPAC NameN-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)c(F)ccc3n12
InChIInChI=1S/C24H17F8N5/c1-12-34-35-22-33-21(19-17(37(12)22)5-4-16(26)20(19)29)36(11-18(27)28)15-9-13(8-14(25)10-15)6-7-23(2,3)24(30,31)32/h4-5,8-10,18H,11H2,1-3H3
InChIKeyVNQJWOVQRDCWFG-UHFFFAOYSA-N
XLogP6.35
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.35
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)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[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)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536332) is N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(F)(F)F)c3)c3c(F)c(F)ccc3n12.
What is the InChIKey of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is VNQJWOVQRDCWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F8N5/c1-12-34-35-22-33-21(19-17(37(12)22)5-4-16(26)20(19)29)36(11-18(27)28)15-9-13(8-14(25)10-15)6-7-23(2,3)24(30,31)32/h4-5,8-10,18H,11H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 527.42 g/mol, XLogP of 6.35, 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)-6,7-difluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).