4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile

C23H21FN6O3 — CID 11408263

IUPAC4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
SMILESC#Cc1c(Oc2ccc(C#N)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C23H21FN6O3/c1-4-17-21(26-13-27-22(17)32-19-6-5-15(12-25)11-18(19)24)31-16-7-9-30(10-8-16)23-28-20(14(2)3)29-33-23/h1,5-6,11,13-14,16H,7-10H2,2-3H3
InChIKeyWUAPNOGRFMNQBW-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.82
Rot. Bonds6

About 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile

4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile (PubChem CID 11408263) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
PubChem CID11408263
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
SMILESC#Cc1c(Oc2ccc(C#N)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
InChIInChI=1S/C23H21FN6O3/c1-4-17-21(26-13-27-22(17)32-19-6-5-15(12-25)11-18(19)24)31-16-7-9-30(10-8-16)23-28-20(14(2)3)29-33-23/h1,5-6,11,13-14,16H,7-10H2,2-3H3
InChIKeyWUAPNOGRFMNQBW-UHFFFAOYSA-N
XLogP3.82
TPSA110.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile?
The IUPAC name of 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile (CID 11408263) is 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile.
What is the SMILES notation for 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile?
The canonical SMILES for 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile is C#Cc1c(Oc2ccc(C#N)cc2F)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1.
What is the InChIKey of 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile?
The InChIKey is WUAPNOGRFMNQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-4-17-21(26-13-27-22(17)32-19-6-5-15(12-25)11-18(19)24)31-16-7-9-30(10-8-16)23-28-20(14(2)3)29-33-23/h1,5-6,11,13-14,16H,7-10H2,2-3H3.
What are the key properties of 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile?
4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile has a molecular weight of 448.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile is sourced from PubChem (CID 11408263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).