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

C22H16ClF4N5 — CID 156800226

IUPAC8-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
SMILESCN(C1=NC2=NNCN2c2cc(Cl)ccc21)c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C22H16ClF4N5/c1-31(19-17-3-2-14(23)10-18(17)32-12-28-30-20(32)29-19)16-9-13(8-15(24)11-16)4-5-21(6-7-21)22(25,26)27/h2-3,8-11,28H,6-7,12H2,1H3
InChIKeyORQOWZNHNPGSOZ-UHFFFAOYSA-N
MW461.85 g/mol
LogP4.71
Rot. Bonds1

About 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

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 (PubChem CID 156800226) has the molecular formula C22H16ClF4N5 and a molecular weight of 461.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID156800226
Molecular FormulaC22H16ClF4N5
Molecular Weight461.85 g/mol
Exact Mass461.10
IUPAC Name8-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
SMILESCN(C1=NC2=NNCN2c2cc(Cl)ccc21)c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C22H16ClF4N5/c1-31(19-17-3-2-14(23)10-18(17)32-12-28-30-20(32)29-19)16-9-13(8-15(24)11-16)4-5-21(6-7-21)22(25,26)27/h2-3,8-11,28H,6-7,12H2,1H3
InChIKeyORQOWZNHNPGSOZ-UHFFFAOYSA-N
XLogP4.71
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.71
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-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-1,2-dihydro-[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]-N-methyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800226) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C1=NC2=NNCN2c2cc(Cl)ccc21)c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1.
What is the InChIKey of 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?
The InChIKey is ORQOWZNHNPGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5/c1-31(19-17-3-2-14(23)10-18(17)32-12-28-30-20(32)29-19)16-9-13(8-15(24)11-16)4-5-21(6-7-21)22(25,26)27/h2-3,8-11,28H,6-7,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 461.85 g/mol, XLogP of 4.71, 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-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).