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

C25H23F7N4O5 — CID 87251818

IUPAC4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C23H22F4N4O3.C2HF3O2/c24-20-16(23(25,26)27)4-2-5-17(20)34-15-7-10-22(11-8-15,21(32)33)13-14-3-1-6-18(29-14)30-19-9-12-28-31-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,32,33)(H2,28,29,30,31);(H,6,7)
InChIKeyGAJMXTVYYHVIRS-UHFFFAOYSA-N
MW592.47 g/mol
LogP5.97
Rot. Bonds7

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

4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87251818) has the molecular formula C25H23F7N4O5 and a molecular weight of 592.47 g/mol. Its IUPAC name is 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID87251818
Molecular FormulaC25H23F7N4O5
Molecular Weight592.47 g/mol
Exact Mass592.16
IUPAC Name4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C23H22F4N4O3.C2HF3O2/c24-20-16(23(25,26)27)4-2-5-17(20)34-15-7-10-22(11-8-15,21(32)33)13-14-3-1-6-18(29-14)30-19-9-12-28-31-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,32,33)(H2,28,29,30,31);(H,6,7)
InChIKeyGAJMXTVYYHVIRS-UHFFFAOYSA-N
XLogP5.97
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.47
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87251818) is 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GAJMXTVYYHVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3.C2HF3O2/c24-20-16(23(25,26)27)4-2-5-17(20)34-15-7-10-22(11-8-15,21(32)33)13-14-3-1-6-18(29-14)30-19-9-12-28-31-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,32,33)(H2,28,29,30,31);(H,6,7).
What are the key properties of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 592.47 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87251818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).