8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

About 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537108) has the molecular formula C22H15ClF3N5 and a molecular weight of 441.84 g/mol. Its IUPAC name is 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name	8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID	156537108
Molecular Formula	C22H15ClF3N5
Molecular Weight	441.84 g/mol
Exact Mass	441.10
IUPAC Name	8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILES	CN(c1cccc(C#CC2CC(F)(F)C2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChI	InChI=1S/C22H15ClF3N5/c1-30(15-4-2-3-13(7-15)5-6-14-10-22(25,26)11-14)20-16-8-18(24)17(23)9-19(16)31-12-27-29-21(31)28-20/h2-4,7-9,12,14H,10-11H2,1H3
InChIKey	LYAUPCBZLLQBKM-UHFFFAOYSA-N
XLogP	5.23
TPSA	46.32 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.84
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537108) is 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(C#CC2CC(F)(F)C2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.

What is the InChIKey of 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is LYAUPCBZLLQBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5/c1-30(15-4-2-3-13(7-15)5-6-14-10-22(25,26)11-14)20-16-8-18(24)17(23)9-19(16)31-12-27-29-21(31)28-20/h2-4,7-9,12,14H,10-11H2,1H3.

What are the key properties of 8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

8-chloro-N-[3-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 441.84 g/mol, XLogP of 5.23, 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-(3,3-difluorocyclobutyl)ethynyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).