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

C23H22F4N4O3 — CID 24856434

IUPAC4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C23H22F4N4O3/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/h1-6,9,12,15H,7-8,10-11,13H2,(H,32,33)(H2,28,29,30,31)
InChIKeyIABSWKZENVKESR-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.34
Rot. Bonds7

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

4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 24856434) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 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.

Molecular Properties

Compound Name4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID24856434
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C23H22F4N4O3/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/h1-6,9,12,15H,7-8,10-11,13H2,(H,32,33)(H2,28,29,30,31)
InChIKeyIABSWKZENVKESR-UHFFFAOYSA-N
XLogP5.34
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 24856434) is 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic 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?
The canonical SMILES for 4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is 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?
The InChIKey is IABSWKZENVKESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3/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/h1-6,9,12,15H,7-8,10-11,13H2,(H,32,33)(H2,28,29,30,31).
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?
4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 24856434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).