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

C24H20F5N5 — CID 156800582

IUPACN-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
SMILESCCN(C1=NC2=NN(C)CN2c2cccc(F)c21)c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C24H20F5N5/c1-3-33(17-12-15(11-16(25)13-17)7-8-23(9-10-23)24(27,28)29)21-20-18(26)5-4-6-19(20)34-14-32(2)31-22(34)30-21/h4-6,11-13H,3,9-10,14H2,1-2H3
InChIKeyCJSAKBQOOPMPPI-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.93
Rot. Bonds2

About 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

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 (PubChem CID 156800582) has the molecular formula C24H20F5N5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID156800582
Molecular FormulaC24H20F5N5
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC NameN-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
SMILESCCN(C1=NC2=NN(C)CN2c2cccc(F)c21)c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C24H20F5N5/c1-3-33(17-12-15(11-16(25)13-17)7-8-23(9-10-23)24(27,28)29)21-20-18(26)5-4-6-19(20)34-14-32(2)31-22(34)30-21/h4-6,11-13H,3,9-10,14H2,1-2H3
InChIKeyCJSAKBQOOPMPPI-UHFFFAOYSA-N
XLogP4.93
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.93
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C1=NC2=NN(C)CN2c2cccc(F)c21)c1cc(F)cc(C#CC2(C(F)(F)F)CC2)c1.
What is the InChIKey of 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?
The InChIKey is CJSAKBQOOPMPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5/c1-3-33(17-12-15(11-16(25)13-17)7-8-23(9-10-23)24(27,28)29)21-20-18(26)5-4-6-19(20)34-14-32(2)31-22(34)30-21/h4-6,11-13H,3,9-10,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 473.45 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156800582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).