N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H16F7N5 — CID 156557365

IUPACN-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C#Cc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1F)C(F)(F)F
InChIInChI=1S/C23H16F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-17(19(13)27)34(11-18(25)26)20-15-10-14(24)6-7-16(15)35-12-31-33-21(35)32-20/h3-7,10,12,18H,11H2,1-2H3
InChIKeyXBAUWMMMHFUMPX-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.90
Rot. Bonds4

About N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557365) has the molecular formula C23H16F7N5 and a molecular weight of 495.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557365
Molecular FormulaC23H16F7N5
Molecular Weight495.40 g/mol
Exact Mass495.13
IUPAC NameN-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(C#Cc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1F)C(F)(F)F
InChIInChI=1S/C23H16F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-17(19(13)27)34(11-18(25)26)20-15-10-14(24)6-7-16(15)35-12-31-33-21(35)32-20/h3-7,10,12,18H,11H2,1-2H3
InChIKeyXBAUWMMMHFUMPX-UHFFFAOYSA-N
XLogP5.90
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.90
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)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557365) is N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(C#Cc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1F)C(F)(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XBAUWMMMHFUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N5/c1-22(2,23(28,29)30)9-8-13-4-3-5-17(19(13)27)34(11-18(25)26)20-15-10-14(24)6-7-16(15)35-12-31-33-21(35)32-20/h3-7,10,12,18H,11H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 495.40 g/mol, XLogP of 5.90, 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)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).