4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol

C21H17F3N6O — CID 156557682

IUPAC4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1
InChIInChI=1S/C21H17F3N6O/c1-21(2,31)8-6-13-10-14(7-9-25-13)29(11-17(23)24)19-18-15(22)4-3-5-16(18)30-12-26-28-20(30)27-19/h3-5,7,9-10,12,17,31H,11H2,1-2H3
InChIKeyRKIJYRLFUVOEFR-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.34
Rot. Bonds4

About 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 156557682) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID156557682
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1
InChIInChI=1S/C21H17F3N6O/c1-21(2,31)8-6-13-10-14(7-9-25-13)29(11-17(23)24)19-18-15(22)4-3-5-16(18)30-12-26-28-20(30)27-19/h3-5,7,9-10,12,17,31H,11H2,1-2H3
InChIKeyRKIJYRLFUVOEFR-UHFFFAOYSA-N
XLogP3.34
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 156557682) is 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.
What is the InChIKey of 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is RKIJYRLFUVOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-21(2,31)8-6-13-10-14(7-9-25-13)29(11-17(23)24)19-18-15(22)4-3-5-16(18)30-12-26-28-20(30)27-19/h3-5,7,9-10,12,17,31H,11H2,1-2H3.
What are the key properties of 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 426.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,2-difluoroethyl-(6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156557682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).