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

C24H22F4N6O3 — CID 24856435

IUPAC5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-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(C(F)(F)F)c3F)CC2)o1
InChIInChI=1S/C24H22F4N6O3/c25-20-16(24(26,27)28)4-2-5-17(20)36-15-7-10-23(11-8-15,21-33-34-22(35)37-21)13-14-3-1-6-18(30-14)31-19-9-12-29-32-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,34,35)(H2,29,30,31,32)
InChIKeyULDURKNHYFYKMS-UHFFFAOYSA-N
MW518.47 g/mol
LogP4.88
Rot. Bonds7

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

5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 24856435) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID24856435
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-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(C(F)(F)F)c3F)CC2)o1
InChIInChI=1S/C24H22F4N6O3/c25-20-16(24(26,27)28)4-2-5-17(20)36-15-7-10-23(11-8-15,21-33-34-22(35)37-21)13-14-3-1-6-18(30-14)31-19-9-12-29-32-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,34,35)(H2,29,30,31,32)
InChIKeyULDURKNHYFYKMS-UHFFFAOYSA-N
XLogP4.88
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]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-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one (CID 24856435) is 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-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-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-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(C(F)(F)F)c3F)CC2)o1.
What is the InChIKey of 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ULDURKNHYFYKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c25-20-16(24(26,27)28)4-2-5-17(20)36-15-7-10-23(11-8-15,21-33-34-22(35)37-21)13-14-3-1-6-18(30-14)31-19-9-12-29-32-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,34,35)(H2,29,30,31,32).
What are the key properties of 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 518.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 24856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).