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

C22H21ClFN7O3 — CID 24853335

IUPAC5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(C2(Cc3cncc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(Cl)c3F)CC2)o1
InChIInChI=1S/C22H21ClFN7O3/c23-15-2-1-3-16(19(15)24)33-14-4-7-22(8-5-14,20-30-31-21(32)34-20)10-13-11-25-12-18(27-13)28-17-6-9-26-29-17/h1-3,6,9,11-12,14H,4-5,7-8,10H2,(H,31,32)(H2,26,27,28,29)
InChIKeyGPPDWFNQVHJOEU-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.91
Rot. Bonds7

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

5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 24853335) has the molecular formula C22H21ClFN7O3 and a molecular weight of 485.91 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID24853335
Molecular FormulaC22H21ClFN7O3
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(C2(Cc3cncc(Nc4ccn[nH]4)n3)CCC(Oc3cccc(Cl)c3F)CC2)o1
InChIInChI=1S/C22H21ClFN7O3/c23-15-2-1-3-16(19(15)24)33-14-4-7-22(8-5-14,20-30-31-21(32)34-20)10-13-11-25-12-18(27-13)28-17-6-9-26-29-17/h1-3,6,9,11-12,14H,4-5,7-8,10H2,(H,31,32)(H2,26,27,28,29)
InChIKeyGPPDWFNQVHJOEU-UHFFFAOYSA-N
XLogP3.91
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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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)pyrazin-2-yl]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)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (CID 24853335) is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]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)pyrazin-2-yl]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)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(C2(Cc3cncc(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)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is GPPDWFNQVHJOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O3/c23-15-2-1-3-16(19(15)24)33-14-4-7-22(8-5-14,20-30-31-21(32)34-20)10-13-11-25-12-18(27-13)28-17-6-9-26-29-17/h1-3,6,9,11-12,14H,4-5,7-8,10H2,(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)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 485.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 24853335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).