8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H15ClF7N5 — CID 156536296

IUPAC8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(F)(F)F)CC4)c3)c3ccc(Cl)cc3n12
InChIInChI=1S/C24H15ClF7N5/c1-13-34-35-21-33-20(18-3-2-15(25)10-19(18)37(13)21)36(12-23(27,28)29)17-9-14(8-16(26)11-17)4-5-22(6-7-22)24(30,31)32/h2-3,8-11H,6-7,12H2,1H3
InChIKeyLQKCUDNBFJCLTR-UHFFFAOYSA-N
MW541.86 g/mol
LogP6.77
Rot. Bonds3

About 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536296) has the molecular formula C24H15ClF7N5 and a molecular weight of 541.86 g/mol. Its IUPAC name is 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536296
Molecular FormulaC24H15ClF7N5
Molecular Weight541.86 g/mol
Exact Mass541.09
IUPAC Name8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(F)(F)F)CC4)c3)c3ccc(Cl)cc3n12
InChIInChI=1S/C24H15ClF7N5/c1-13-34-35-21-33-20(18-3-2-15(25)10-19(18)37(13)21)36(12-23(27,28)29)17-9-14(8-16(26)11-17)4-5-22(6-7-22)24(30,31)32/h2-3,8-11H,6-7,12H2,1H3
InChIKeyLQKCUDNBFJCLTR-UHFFFAOYSA-N
XLogP6.77
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[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 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536296) is 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)(F)F)c3cc(F)cc(C#CC4(C(F)(F)F)CC4)c3)c3ccc(Cl)cc3n12.
What is the InChIKey of 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is LQKCUDNBFJCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF7N5/c1-13-34-35-21-33-20(18-3-2-15(25)10-19(18)37(13)21)36(12-23(27,28)29)17-9-14(8-16(26)11-17)4-5-22(6-7-22)24(30,31)32/h2-3,8-11H,6-7,12H2,1H3.
What are the key properties of 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 541.86 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).