N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol

C22H23F4N5O — CID 156800410

About N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol

N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol (PubChem CID 156800410) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol
• PubChem CID: 156800410
• Molecular Formula: C22H23F4N5O
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.18
• IUPAC Name: N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)c1
• InChI: InChI=1S/C18H13F4N5.C4H10O/c1-10-5-11(19)7-12(6-10)26(8-15(21)22)17-16-13(20)3-2-4-14(16)27-9-23-25-18(27)24-17;1-4(2,3)5/h2-7,9,15H,8H2,1H3;5H,1-3H3
• InChIKey: PDTDNUIDYUQPRY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 66.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol?

The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol (CID 156800410) is N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol.

What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol?

The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol is CC(C)(C)O.Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)c1.

What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol?

The InChIKey is PDTDNUIDYUQPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5.C4H10O/c1-10-5-11(19)7-12(6-10)26(8-15(21)22)17-16-13(20)3-2-4-14(16)27-9-23-25-18(27)24-17;1-4(2,3)5/h2-7,9,15H,8H2,1H3;5H,1-3H3.

What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol?

N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol has a molecular weight of 449.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol is sourced from PubChem (CID 156800410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).