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

C23H16F7N5 — CID 156536336

IUPACN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1)C(F)F
InChIInChI=1S/C23H16F7N5/c1-23(2,21(29)30)6-5-12-7-13(24)9-14(8-12)34(10-17(26)27)20-18-16(4-3-15(25)19(18)28)35-11-31-33-22(35)32-20/h3-4,7-9,11,17,21H,10H2,1-2H3
InChIKeyBFTGXZDMPCXPDJ-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.74
Rot. Bonds5

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

N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536336) has the molecular formula C23H16F7N5 and a molecular weight of 495.40 g/mol. Its IUPAC name is N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[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]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536336
Molecular FormulaC23H16F7N5
Molecular Weight495.40 g/mol
Exact Mass495.13
IUPAC NameN-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1)C(F)F
InChIInChI=1S/C23H16F7N5/c1-23(2,21(29)30)6-5-12-7-13(24)9-14(8-12)34(10-17(26)27)20-18-16(4-3-15(25)19(18)28)35-11-31-33-22(35)32-20/h3-4,7-9,11,17,21H,10H2,1-2H3
InChIKeyBFTGXZDMPCXPDJ-UHFFFAOYSA-N
XLogP5.74
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.74
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]-N-(2,2-difluoroethyl)-6,7-difluoro-[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,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
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
5,6-Dimethyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 651196
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
1-(2,3-Dimethylphenyl)-4-{7-methyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013668
N-[(4-fluorophenyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
CID 16013730
1-(2,3-Dimethylphenyl)-4-{7-propyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013918

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[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]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536336) is N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[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]-N-(2,2-difluoroethyl)-6,7-difluoro-[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]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1)C(F)F.
What is the InChIKey of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is BFTGXZDMPCXPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N5/c1-23(2,21(29)30)6-5-12-7-13(24)9-14(8-12)34(10-17(26)27)20-18-16(4-3-15(25)19(18)28)35-11-31-33-22(35)32-20/h3-4,7-9,11,17,21H,10H2,1-2H3.
What are the key properties of N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 495.40 g/mol, XLogP of 5.74, 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)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).