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

C22H17ClF3N5 — CID 156800552

IUPAC8-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
SMILESCN(C1=NC2=NNCN2c2cc(Cl)c(F)cc21)c1cccc(C#CC2CC(F)(F)C2)c1
InChIInChI=1S/C22H17ClF3N5/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/h2-4,7-9,14,27H,10-12H2,1H3
InChIKeyKJAKQTKUOKEIID-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.41
Rot. Bonds1

About 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

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 (PubChem CID 156800552) has the molecular formula C22H17ClF3N5 and a molecular weight of 443.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID156800552
Molecular FormulaC22H17ClF3N5
Molecular Weight443.86 g/mol
Exact Mass443.11
IUPAC Name8-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
SMILESCN(C1=NC2=NNCN2c2cc(Cl)c(F)cc21)c1cccc(C#CC2CC(F)(F)C2)c1
InChIInChI=1S/C22H17ClF3N5/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/h2-4,7-9,14,27H,10-12H2,1H3
InChIKeyKJAKQTKUOKEIID-UHFFFAOYSA-N
XLogP4.41
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C1=NC2=NNCN2c2cc(Cl)c(F)cc21)c1cccc(C#CC2CC(F)(F)C2)c1.
What is the InChIKey of 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?
The InChIKey is KJAKQTKUOKEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5/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/h2-4,7-9,14,27H,10-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 443.86 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 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-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).