5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one

C24H24FIN6O3 — CID 71122823

IUPAC5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(C2(Cc3cccc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(I)c3F)CC2)oc1=O
InChIInChI=1S/C24H24FIN6O3/c1-32-23(33)35-22(31-32)24(14-15-4-2-7-19(28-15)29-20-10-13-27-30-20)11-8-16(9-12-24)34-18-6-3-5-17(26)21(18)25/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,27,28,29,30)
InChIKeyAFKZAYFHUQTLDA-UHFFFAOYSA-N
MW590.40 g/mol
LogP4.48
Rot. Bonds7

About 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 71122823) has the molecular formula C24H24FIN6O3 and a molecular weight of 590.40 g/mol. Its IUPAC name is 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID71122823
Molecular FormulaC24H24FIN6O3
Molecular Weight590.40 g/mol
Exact Mass590.09
IUPAC Name5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(C2(Cc3cccc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(I)c3F)CC2)oc1=O
InChIInChI=1S/C24H24FIN6O3/c1-32-23(33)35-22(31-32)24(14-15-4-2-7-19(28-15)29-20-10-13-27-30-20)11-8-16(9-12-24)34-18-6-3-5-17(26)21(18)25/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,27,28,29,30)
InChIKeyAFKZAYFHUQTLDA-UHFFFAOYSA-N
XLogP4.48
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 71122823) is 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one is Cn1nc(C2(Cc3cccc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(I)c3F)CC2)oc1=O.
What is the InChIKey of 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is AFKZAYFHUQTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FIN6O3/c1-32-23(33)35-22(31-32)24(14-15-4-2-7-19(28-15)29-20-10-13-27-30-20)11-8-16(9-12-24)34-18-6-3-5-17(26)21(18)25/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,27,28,29,30).
What are the key properties of 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one?
5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 590.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-3-iodophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 71122823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).