1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone

C22H24FN9O — CID 160657363

IUPAC1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(CCF)CC5)nn4)nc3c2)nn1
InChIInChI=1S/C22H24FN9O/c1-30-13-19(26-28-30)15-2-3-16-12-24-22(25-18(16)10-15)11-21(33)20-14-32(29-27-20)17-4-7-31(8-5-17)9-6-23/h2-3,10,12-14,17H,4-9,11H2,1H3
InChIKeyRLFKKVZPCGWZOU-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.05
Rot. Bonds7

About 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone

1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone (PubChem CID 160657363) has the molecular formula C22H24FN9O and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone
PubChem CID160657363
Molecular FormulaC22H24FN9O
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(CCF)CC5)nn4)nc3c2)nn1
InChIInChI=1S/C22H24FN9O/c1-30-13-19(26-28-30)15-2-3-16-12-24-22(25-18(16)10-15)11-21(33)20-14-32(29-27-20)17-4-7-31(8-5-17)9-6-23/h2-3,10,12-14,17H,4-9,11H2,1H3
InChIKeyRLFKKVZPCGWZOU-UHFFFAOYSA-N
XLogP2.05
TPSA107.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone?
The IUPAC name of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone (CID 160657363) is 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone?
The canonical SMILES for 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(CCF)CC5)nn4)nc3c2)nn1.
What is the InChIKey of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone?
The InChIKey is RLFKKVZPCGWZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O/c1-30-13-19(26-28-30)15-2-3-16-12-24-22(25-18(16)10-15)11-21(33)20-14-32(29-27-20)17-4-7-31(8-5-17)9-6-23/h2-3,10,12-14,17H,4-9,11H2,1H3.
What are the key properties of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone?
1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone has a molecular weight of 449.49 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]ethanone is sourced from PubChem (CID 160657363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).