3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C24H22F2N2O3 — CID 134092160

IUPAC3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2cc(-c3cc(F)ccc3F)cc(-c3cccc(O)c3)n2)C1
InChIInChI=1S/C24H22F2N2O3/c25-17-7-8-21(26)20(13-17)16-11-22(14-3-2-6-19(29)10-14)28-23(12-16)27-18-5-1-4-15(9-18)24(30)31/h2-3,6-8,10-13,15,18,29H,1,4-5,9H2,(H,27,28)(H,30,31)
InChIKeyMYIYLVFPZWTPJE-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.45
Rot. Bonds5

About 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 134092160) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID134092160
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2cc(-c3cc(F)ccc3F)cc(-c3cccc(O)c3)n2)C1
InChIInChI=1S/C24H22F2N2O3/c25-17-7-8-21(26)20(13-17)16-11-22(14-3-2-6-19(29)10-14)28-23(12-16)27-18-5-1-4-15(9-18)24(30)31/h2-3,6-8,10-13,15,18,29H,1,4-5,9H2,(H,27,28)(H,30,31)
InChIKeyMYIYLVFPZWTPJE-UHFFFAOYSA-N
XLogP5.45
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 134092160) is 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(Nc2cc(-c3cc(F)ccc3F)cc(-c3cccc(O)c3)n2)C1.
What is the InChIKey of 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MYIYLVFPZWTPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c25-17-7-8-21(26)20(13-17)16-11-22(14-3-2-6-19(29)10-14)28-23(12-16)27-18-5-1-4-15(9-18)24(30)31/h2-3,6-8,10-13,15,18,29H,1,4-5,9H2,(H,27,28)(H,30,31).
What are the key properties of 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-difluorophenyl)-6-(3-hydroxyphenyl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134092160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).