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

C22H17F4N5 — CID 156536761

IUPACN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(C#CC(C)(C)C(F)F)c1)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C22H17F4N5/c1-22(2,20(25)26)7-6-13-8-15(24)10-16(9-13)30(3)19-17-11-14(23)4-5-18(17)31-12-27-29-21(31)28-19/h4-5,8-12,20H,1-3H3
InChIKeyZJGZCQZCNNMHOO-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.97
Rot. Bonds3

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

N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536761) has the molecular formula C22H17F4N5 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536761
Molecular FormulaC22H17F4N5
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC NameN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(C#CC(C)(C)C(F)F)c1)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C22H17F4N5/c1-22(2,20(25)26)7-6-13-8-15(24)10-16(9-13)30(3)19-17-11-14(23)4-5-18(17)31-12-27-29-21(31)28-19/h4-5,8-12,20H,1-3H3
InChIKeyZJGZCQZCNNMHOO-UHFFFAOYSA-N
XLogP4.97
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

2-Phenyl-4-(1,2,4-Triazol-4-Yl)quinazoline
CID 17436861
N-(1,2-dimethylindol-5-yl)-N,2-dimethylquinazolin-4-amine
CID 155673373
N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
5-Butyl-2-(4-fluoro-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863215
US11845723, Example 523
CID 156557677
5-Phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 645307
7-Methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 650208
5-(3-Methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 882138
3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 6224024
N-(2-ethylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 15990057
7-Methyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 1089055
US11845723, Example 120
CID 156536217

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-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)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536761) is N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-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)-5-fluorophenyl]-7-fluoro-N-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)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(F)cc(C#CC(C)(C)C(F)F)c1)c1nc2nncn2c2ccc(F)cc12.
What is the InChIKey of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ZJGZCQZCNNMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5/c1-22(2,20(25)26)7-6-13-8-15(24)10-16(9-13)30(3)19-17-11-14(23)4-5-18(17)31-12-27-29-21(31)28-19/h4-5,8-12,20H,1-3H3.
What are the key properties of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 427.41 g/mol, XLogP of 4.97, 3 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)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).