N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H18F7N5 — CID 156556898

IUPACN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(CC(F)F)c1cc(F)cc(C#CC3(C(F)(F)F)CC3)c1)c1c(F)cccc12
InChIInChI=1S/C24H18F7N5/c1-34-13-36-18-4-2-3-17(26)20(18)21(32-22(36)33-34)35(12-19(27)28)16-10-14(9-15(25)11-16)5-6-23(7-8-23)24(29,30)31/h2-4,9-11,19H,7-8,12-13H2,1H3
InChIKeyJZCKLCJPHYTONL-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.17
Rot. Bonds3

About N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556898) has the molecular formula C24H18F7N5 and a molecular weight of 509.43 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556898
Molecular FormulaC24H18F7N5
Molecular Weight509.43 g/mol
Exact Mass509.15
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(CC(F)F)c1cc(F)cc(C#CC3(C(F)(F)F)CC3)c1)c1c(F)cccc12
InChIInChI=1S/C24H18F7N5/c1-34-13-36-18-4-2-3-17(26)20(18)21(32-22(36)33-34)35(12-19(27)28)16-10-14(9-15(25)11-16)5-6-23(7-8-23)24(29,30)31/h2-4,9-11,19H,7-8,12-13H2,1H3
InChIKeyJZCKLCJPHYTONL-UHFFFAOYSA-N
XLogP5.17
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.17
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-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[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-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556898) is N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CN2C(=N1)N=C(N(CC(F)F)c1cc(F)cc(C#CC3(C(F)(F)F)CC3)c1)c1c(F)cccc12.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is JZCKLCJPHYTONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7N5/c1-34-13-36-18-4-2-3-17(26)20(18)21(32-22(36)33-34)35(12-19(27)28)16-10-14(9-15(25)11-16)5-6-23(7-8-23)24(29,30)31/h2-4,9-11,19H,7-8,12-13H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 509.43 g/mol, XLogP of 5.17, 3 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-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).