8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H19ClF3N5 — CID 156557620

IUPAC8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cc(F)cc(C#CC3(C(F)F)CC3)c1)c1ccc(Cl)cc12
InChIInChI=1S/C23H19ClF3N5/c1-30-13-32-19-11-15(24)3-4-18(19)20(28-22(32)29-30)31(2)17-10-14(9-16(25)12-17)5-6-23(7-8-23)21(26)27/h3-4,9-12,21H,7-8,13H2,1-2H3
InChIKeyYPGQEAQBHFOVFJ-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.75
Rot. Bonds2

About 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557620) has the molecular formula C23H19ClF3N5 and a molecular weight of 457.89 g/mol. Its IUPAC name is 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557620
Molecular FormulaC23H19ClF3N5
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cc(F)cc(C#CC3(C(F)F)CC3)c1)c1ccc(Cl)cc12
InChIInChI=1S/C23H19ClF3N5/c1-30-13-32-19-11-15(24)3-4-18(19)20(28-22(32)29-30)31(2)17-10-14(9-16(25)12-17)5-6-23(7-8-23)21(26)27/h3-4,9-12,21H,7-8,13H2,1-2H3
InChIKeyYPGQEAQBHFOVFJ-UHFFFAOYSA-N
XLogP4.75
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.75
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-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

US11845723, Example 368
CID 165380291
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
7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557378
8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557705
N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800196
8-chloro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800226
8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800445
N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800455
N-ethyl-7-fluoro-N-[3-fluoro-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800493
7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800500
8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800552
N-ethyl-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 156800582

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557620) is 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CN2C(=N1)N=C(N(C)c1cc(F)cc(C#CC3(C(F)F)CC3)c1)c1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is YPGQEAQBHFOVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5/c1-30-13-32-19-11-15(24)3-4-18(19)20(28-22(32)29-30)31(2)17-10-14(9-16(25)12-17)5-6-23(7-8-23)21(26)27/h3-4,9-12,21H,7-8,13H2,1-2H3.
What are the key properties of 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 457.89 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).