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

C22H13ClF5N5 — CID 156536369

IUPAC8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)cc(F)c12
InChIInChI=1S/C22H13ClF5N5/c1-32(15-7-12(6-14(24)10-15)2-3-21(4-5-21)22(26,27)28)19-18-16(25)8-13(23)9-17(18)33-11-29-31-20(33)30-19/h6-11H,4-5H2,1H3
InChIKeyRNBWWSOJDAEYOJ-UHFFFAOYSA-N
MW477.82 g/mol
LogP5.67
Rot. Bonds2

About 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536369) has the molecular formula C22H13ClF5N5 and a molecular weight of 477.82 g/mol. Its IUPAC name is 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536369
Molecular FormulaC22H13ClF5N5
Molecular Weight477.82 g/mol
Exact Mass477.08
IUPAC Name8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)cc(F)c12
InChIInChI=1S/C22H13ClF5N5/c1-32(15-7-12(6-14(24)10-15)2-3-21(4-5-21)22(26,27)28)19-18-16(25)8-13(23)9-17(18)33-11-29-31-20(33)30-19/h6-11H,4-5H2,1H3
InChIKeyRNBWWSOJDAEYOJ-UHFFFAOYSA-N
XLogP5.67
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 55.67
H-Bond Donors ≤ 50
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-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536369) is 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)cc(F)c12.
What is the InChIKey of 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is RNBWWSOJDAEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N5/c1-32(15-7-12(6-14(24)10-15)2-3-21(4-5-21)22(26,27)28)19-18-16(25)8-13(23)9-17(18)33-11-29-31-20(33)30-19/h6-11H,4-5H2,1H3.
What are the key properties of 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 477.82 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).