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

C22H18F4N6O — CID 166549409

IUPAC4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)O)c3F)c3c(F)cccc3n12
InChIInChI=1S/C22H18F4N6O/c1-12-29-30-21-28-20(18-13(23)5-4-6-15(18)32(12)21)31(11-17(24)25)16-8-10-27-14(19(16)26)7-9-22(2,3)33/h4-6,8,10,17,33H,11H2,1-3H3
InChIKeyQELWHDMECONKBK-UHFFFAOYSA-N
MW458.42 g/mol
LogP3.78
Rot. Bonds4

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

4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 166549409) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID166549409
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)O)c3F)c3c(F)cccc3n12
InChIInChI=1S/C22H18F4N6O/c1-12-29-30-21-28-20(18-13(23)5-4-6-15(18)32(12)21)31(11-17(24)25)16-8-10-27-14(19(16)26)7-9-22(2,3)33/h4-6,8,10,17,33H,11H2,1-3H3
InChIKeyQELWHDMECONKBK-UHFFFAOYSA-N
XLogP3.78
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 166549409) is 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol is Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)O)c3F)c3c(F)cccc3n12.
What is the InChIKey of 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is QELWHDMECONKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O/c1-12-29-30-21-28-20(18-13(23)5-4-6-15(18)32(12)21)31(11-17(24)25)16-8-10-27-14(19(16)26)7-9-22(2,3)33/h4-6,8,10,17,33H,11H2,1-3H3.
What are the key properties of 4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[4-[2,2-difluoroethyl-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 458.42 g/mol, XLogP of 3.78, 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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-3-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166549409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).