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

C23H25FN8O — CID 159551144

IUPAC1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(CCF)CC5)nn4)nc3c2)cn1
InChIInChI=1S/C23H25FN8O/c1-30-14-18(13-26-30)16-2-3-17-12-25-23(27-20(17)10-16)11-22(33)21-15-32(29-28-21)19-4-7-31(8-5-19)9-6-24/h2-3,10,12-15,19H,4-9,11H2,1H3
InChIKeyMFKDCJJHJOOEDJ-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.65
Rot. Bonds7

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

1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone (PubChem CID 159551144) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
PubChem CID159551144
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(CCF)CC5)nn4)nc3c2)cn1
InChIInChI=1S/C23H25FN8O/c1-30-14-18(13-26-30)16-2-3-17-12-25-23(27-20(17)10-16)11-22(33)21-15-32(29-28-21)19-4-7-31(8-5-19)9-6-24/h2-3,10,12-15,19H,4-9,11H2,1H3
InChIKeyMFKDCJJHJOOEDJ-UHFFFAOYSA-N
XLogP2.65
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
CID 90308828
US10899769, Example 110b
CID 139558435
4-amino-N-(1-((2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)imidazo[2,1-f][1,2,4]triazine-7-carboxamide
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2-Amino-4-[8-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-2-(trifluoromethyl)quinazolin-4-yl]benzamide
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2-(Tert-butylamino)-4-[8-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-2-(trifluoromethyl)quinolin-4-yl]benzamide
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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-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
The IUPAC name of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone (CID 159551144) is 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-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-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
The canonical SMILES for 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4cn(C5CCN(CCF)CC5)nn4)nc3c2)cn1.
What is the InChIKey of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
The InChIKey is MFKDCJJHJOOEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-30-14-18(13-26-30)16-2-3-17-12-25-23(27-20(17)10-16)11-22(33)21-15-32(29-28-21)19-4-7-31(8-5-19)9-6-24/h2-3,10,12-15,19H,4-9,11H2,1H3.
What are the key properties of 1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
1-[1-[1-(2-fluoroethyl)piperidin-4-yl]triazol-4-yl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone has a molecular weight of 448.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-methylpyrazol-4-yl)quinazolin-2-yl]ethanone is sourced from PubChem (CID 159551144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).