N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H14F7N5 — CID 156536445

IUPACN-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1ccc2c(c(N(CC(F)F)c3cccc(C#CC4(C(F)(F)F)CC4)c3)nc3nncn32)c1F
InChIInChI=1S/C23H14F7N5/c24-15-4-5-16-18(19(15)27)20(32-21-33-31-12-35(16)21)34(11-17(25)26)14-3-1-2-13(10-14)6-7-22(8-9-22)23(28,29)30/h1-5,10,12,17H,8-9,11H2
InChIKeyNTFXJSPHUOJMBS-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.65
Rot. Bonds4

About N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536445) has the molecular formula C23H14F7N5 and a molecular weight of 493.39 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536445
Molecular FormulaC23H14F7N5
Molecular Weight493.39 g/mol
Exact Mass493.11
IUPAC NameN-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1ccc2c(c(N(CC(F)F)c3cccc(C#CC4(C(F)(F)F)CC4)c3)nc3nncn32)c1F
InChIInChI=1S/C23H14F7N5/c24-15-4-5-16-18(19(15)27)20(32-21-33-31-12-35(16)21)34(11-17(25)26)14-3-1-2-13(10-14)6-7-22(8-9-22)23(28,29)30/h1-5,10,12,17H,8-9,11H2
InChIKeyNTFXJSPHUOJMBS-UHFFFAOYSA-N
XLogP5.65
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

2-Phenyl-4-(1,2,4-Triazol-4-Yl)quinazoline
CID 17436861
N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
US11845723, Example 523
CID 156557677
5-Phenyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 645307
5-(3-Methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 882138
3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 6224024
N-[(4-fluorophenyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
CID 16013730
7-Methyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 1089055
US11845723, Example 120
CID 156536217
US11845723, Example 498
CID 156536224
US11845723, Example 706
CID 156536227
US11845723, Example 779
CID 156536236

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536445) is N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Fc1ccc2c(c(N(CC(F)F)c3cccc(C#CC4(C(F)(F)F)CC4)c3)nc3nncn32)c1F.
What is the InChIKey of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is NTFXJSPHUOJMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F7N5/c24-15-4-5-16-18(19(15)27)20(32-21-33-31-12-35(16)21)34(11-17(25)26)14-3-1-2-13(10-14)6-7-22(8-9-22)23(28,29)30/h1-5,10,12,17H,8-9,11H2.
What are the key properties of N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 493.39 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).