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;2,2,2-trifluoroacetic acid

C25H24ClF4N7O5 — CID 67055506

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;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2ccn[nH]2)nc(CC2(c3n[nH]c(=O)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23ClFN7O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,32,33)(H2,26,27,28,29,30);(H,6,7)
InChIKeyAXIMOFOWQLPIJV-UHFFFAOYSA-N
MW613.96 g/mol
LogP4.86
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 67055506) has the molecular formula C25H24ClF4N7O5 and a molecular weight of 613.96 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID67055506
Molecular FormulaC25H24ClF4N7O5
Molecular Weight613.96 g/mol
Exact Mass613.15
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;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2ccn[nH]2)nc(CC2(c3n[nH]c(=O)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23ClFN7O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,32,33)(H2,26,27,28,29,30);(H,6,7)
InChIKeyAXIMOFOWQLPIJV-UHFFFAOYSA-N
XLogP4.86
TPSA171.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.96
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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;2,2,2-trifluoroacetic acid 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 67055506) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is Cc1cc(Nc2ccn[nH]2)nc(CC2(c3n[nH]c(=O)o3)CCC(Oc3cccc(Cl)c3F)CC2)n1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is AXIMOFOWQLPIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,32,33)(H2,26,27,28,29,30);(H,6,7).
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 613.96 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67055506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).