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

C23H17ClF5N5 — CID 175790111

IUPAC1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nnc(Cl)n3c3ccccc23)c1)C(F)F
InChIInChI=1S/C23H17ClF5N5/c1-23(2,20(28)29)8-7-13-9-14(25)11-15(10-13)33(12-18(26)27)19-16-5-3-4-6-17(16)34-21(24)31-32-22(34)30-19/h3-6,9-11,18,20H,12H2,1-2H3
InChIKeyXBHXJEJXUNJCDB-UHFFFAOYSA-N
MW493.87 g/mol
LogP6.12
Rot. Bonds5

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

1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 175790111) has the molecular formula C23H17ClF5N5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID175790111
Molecular FormulaC23H17ClF5N5
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Name1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nnc(Cl)n3c3ccccc23)c1)C(F)F
InChIInChI=1S/C23H17ClF5N5/c1-23(2,20(28)29)8-7-13-9-14(25)11-15(10-13)33(12-18(26)27)19-16-5-3-4-6-17(16)34-21(24)31-32-22(34)30-19/h3-6,9-11,18,20H,12H2,1-2H3
InChIKeyXBHXJEJXUNJCDB-UHFFFAOYSA-N
XLogP6.12
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 56.12
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 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 175790111) is 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C#Cc1cc(F)cc(N(CC(F)F)c2nc3nnc(Cl)n3c3ccccc23)c1)C(F)F.
What is the InChIKey of 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XBHXJEJXUNJCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N5/c1-23(2,20(28)29)8-7-13-9-14(25)11-15(10-13)33(12-18(26)27)19-16-5-3-4-6-17(16)34-21(24)31-32-22(34)30-19/h3-6,9-11,18,20H,12H2,1-2H3.
What are the key properties of 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 493.87 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 175790111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).