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

C23H22ClFN6O3 — CID 24853233

IUPAC5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(C2(Cc3cccc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(Cl)c3F)CC2)o1
InChIInChI=1S/C23H22ClFN6O3/c24-16-4-2-5-17(20(16)25)33-15-7-10-23(11-8-15,21-30-31-22(32)34-21)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,31,32)(H2,26,27,28,29)
InChIKeyLLROFEFDEFKWQN-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.52
Rot. Bonds7

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

5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 24853233) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID24853233
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(C2(Cc3cccc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(Cl)c3F)CC2)o1
InChIInChI=1S/C23H22ClFN6O3/c24-16-4-2-5-17(20(16)25)33-15-7-10-23(11-8-15,21-30-31-22(32)34-21)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,31,32)(H2,26,27,28,29)
InChIKeyLLROFEFDEFKWQN-UHFFFAOYSA-N
XLogP4.52
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (CID 24853233) is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(C2(Cc3cccc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(Cl)c3F)CC2)o1.
What is the InChIKey of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is LLROFEFDEFKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c24-16-4-2-5-17(20(16)25)33-15-7-10-23(11-8-15,21-30-31-22(32)34-21)13-14-3-1-6-18(27-14)28-19-9-12-26-29-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,31,32)(H2,26,27,28,29).
What are the key properties of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 484.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 24853233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).