5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid

C26H23F7N6O4S — CID 87251850

IUPAC5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid
SMILESFc1c(OC2CCC(Cc3cccc(Nc4ccn[nH]4)n3)(c3n[nH]c(=S)o3)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F4N6O2S.C2HF3O2/c25-20-16(24(26,27)28)4-2-5-17(20)35-15-7-10-23(11-8-15,21-33-34-22(37)36-21)13-14-3-1-6-18(30-14)31-19-9-12-29-32-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,34,37)(H2,29,30,31,32);(H,6,7)
InChIKeyVRSSRQLGTAIPQJ-UHFFFAOYSA-N
MW648.56 g/mol
LogP6.89
Rot. Bonds7

About 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid

5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid (PubChem CID 87251850) has the molecular formula C26H23F7N6O4S and a molecular weight of 648.56 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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid
PubChem CID87251850
Molecular FormulaC26H23F7N6O4S
Molecular Weight648.56 g/mol
Exact Mass648.14
IUPAC Name5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid
SMILESFc1c(OC2CCC(Cc3cccc(Nc4ccn[nH]4)n3)(c3n[nH]c(=S)o3)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F4N6O2S.C2HF3O2/c25-20-16(24(26,27)28)4-2-5-17(20)35-15-7-10-23(11-8-15,21-33-34-22(37)36-21)13-14-3-1-6-18(30-14)31-19-9-12-29-32-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,34,37)(H2,29,30,31,32);(H,6,7)
InChIKeyVRSSRQLGTAIPQJ-UHFFFAOYSA-N
XLogP6.89
TPSA141.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.56
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid?
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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid (CID 87251850) is 5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid.
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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid?
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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid is Fc1c(OC2CCC(Cc3cccc(Nc4ccn[nH]4)n3)(c3n[nH]c(=S)o3)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F.
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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid?
The InChIKey is VRSSRQLGTAIPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2S.C2HF3O2/c25-20-16(24(26,27)28)4-2-5-17(20)35-15-7-10-23(11-8-15,21-33-34-22(37)36-21)13-14-3-1-6-18(30-14)31-19-9-12-29-32-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,34,37)(H2,29,30,31,32);(H,6,7).
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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid?
5-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3H-1,3,4-oxadiazole-2-thione;2,2,2-trifluoroacetic acid has a molecular weight of 648.56 g/mol, XLogP of 6.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-oxadiazole-2-thione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87251850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).