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

C23H23ClFN7O3 — CID 24853339

IUPAC5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(Nc2ccn[nH]2)nc(CC2(c3n[nH]c(=O)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1
InChIInChI=1S/C23H23ClFN7O3/c1-13-11-18(28-17-7-10-26-30-17)29-19(27-13)12-23(21-31-32-22(33)35-21)8-5-14(6-9-23)34-16-4-2-3-15(24)20(16)25/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,32,33)(H2,26,27,28,29,30)
InChIKeyODIUNKSOMOLOOF-UHFFFAOYSA-N
MW499.93 g/mol
LogP4.22
Rot. Bonds7

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

5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 24853339) has the molecular formula C23H23ClFN7O3 and a molecular weight of 499.93 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID24853339
Molecular FormulaC23H23ClFN7O3
Molecular Weight499.93 g/mol
Exact Mass499.15
IUPAC Name5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(Nc2ccn[nH]2)nc(CC2(c3n[nH]c(=O)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1
InChIInChI=1S/C23H23ClFN7O3/c1-13-11-18(28-17-7-10-26-30-17)29-19(27-13)12-23(21-31-32-22(33)35-21)8-5-14(6-9-23)34-16-4-2-3-15(24)20(16)25/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,32,33)(H2,26,27,28,29,30)
InChIKeyODIUNKSOMOLOOF-UHFFFAOYSA-N
XLogP4.22
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-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-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (CID 24853339) is 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is Cc1cc(Nc2ccn[nH]2)nc(CC2(c3n[nH]c(=O)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1.
What is the InChIKey of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ODIUNKSOMOLOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O3/c1-13-11-18(28-17-7-10-26-30-17)29-19(27-13)12-23(21-31-32-22(33)35-21)8-5-14(6-9-23)34-16-4-2-3-15(24)20(16)25/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,32,33)(H2,26,27,28,29,30).
What are the key properties of 5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-(3-chloro-2-fluorophenoxy)-1-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 499.93 g/mol, XLogP of 4.22, 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-[[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 24853339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).