N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H19F4N5 — CID 156536227

IUPACN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C)CC4)c3)c3c(F)cccc3n12
InChIInChI=1S/C24H19F4N5/c1-14-30-31-23-29-22(21-18(26)4-3-5-19(21)33(14)23)32(13-20(27)28)17-11-15(10-16(25)12-17)6-7-24(2)8-9-24/h3-5,10-12,20H,8-9,13H2,1-2H3
InChIKeyXFWUVOSKPVEIOR-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.42
Rot. Bonds4

About N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536227) has the molecular formula C24H19F4N5 and a molecular weight of 453.44 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536227
Molecular FormulaC24H19F4N5
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C)CC4)c3)c3c(F)cccc3n12
InChIInChI=1S/C24H19F4N5/c1-14-30-31-23-29-22(21-18(26)4-3-5-19(21)33(14)23)32(13-20(27)28)17-11-15(10-16(25)12-17)6-7-24(2)8-9-24/h3-5,10-12,20H,8-9,13H2,1-2H3
InChIKeyXFWUVOSKPVEIOR-UHFFFAOYSA-N
XLogP5.42
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.42
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-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536227) is N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC4(C)CC4)c3)c3c(F)cccc3n12.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XFWUVOSKPVEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5/c1-14-30-31-23-29-22(21-18(26)4-3-5-19(21)33(14)23)32(13-20(27)28)17-11-15(10-16(25)12-17)6-7-24(2)8-9-24/h3-5,10-12,20H,8-9,13H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 453.44 g/mol, XLogP of 5.42, 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-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).