2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide

C24H25FN6O2 — CID 138585706

IUPAC2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCN(CCF)CC5)n4)cc3c2)cn1
InChIInChI=1S/C24H25FN6O2/c1-30-14-20(13-27-30)17-2-3-18-12-26-22(11-19(18)10-17)29-23(32)21-15-33-24(28-21)16-4-7-31(8-5-16)9-6-25/h2-3,10-16H,4-9H2,1H3,(H,26,29,32)
InChIKeyLJKJYLRZEYBSKZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.02
Rot. Bonds6

About 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide

2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138585706) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID138585706
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCN(CCF)CC5)n4)cc3c2)cn1
InChIInChI=1S/C24H25FN6O2/c1-30-14-20(13-27-30)17-2-3-18-12-26-22(11-19(18)10-17)29-23(32)21-15-33-24(28-21)16-4-7-31(8-5-16)9-6-25/h2-3,10-16H,4-9H2,1H3,(H,26,29,32)
InChIKeyLJKJYLRZEYBSKZ-UHFFFAOYSA-N
XLogP4.02
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide (CID 138585706) is 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide is Cn1cc(-c2ccc3cnc(NC(=O)c4coc(C5CCN(CCF)CC5)n4)cc3c2)cn1.
What is the InChIKey of 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is LJKJYLRZEYBSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-30-14-20(13-27-30)17-2-3-18-12-26-22(11-19(18)10-17)29-23(32)21-15-33-24(28-21)16-4-7-31(8-5-16)9-6-25/h2-3,10-16H,4-9H2,1H3,(H,26,29,32).
What are the key properties of 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide?
2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)piperidin-4-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138585706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).