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

C23H25FN4O3 — CID 59152165

IUPAC4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(OC2CCC(Cc3cccc(Nc4ccn[nH]4)n3)(C(=O)O)CC2)c1F
InChIInChI=1S/C23H25FN4O3/c1-15-4-2-6-18(21(15)24)31-17-8-11-23(12-9-17,22(29)30)14-16-5-3-7-19(26-16)27-20-10-13-25-28-20/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyKDQXOUDJOKGACE-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.63
Rot. Bonds7

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

4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59152165) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID59152165
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(OC2CCC(Cc3cccc(Nc4ccn[nH]4)n3)(C(=O)O)CC2)c1F
InChIInChI=1S/C23H25FN4O3/c1-15-4-2-6-18(21(15)24)31-17-8-11-23(12-9-17,22(29)30)14-16-5-3-7-19(26-16)27-20-10-13-25-28-20/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,29,30)(H2,25,26,27,28)
InChIKeyKDQXOUDJOKGACE-UHFFFAOYSA-N
XLogP4.63
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.63
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-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 59152165) is 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is Cc1cccc(OC2CCC(Cc3cccc(Nc4ccn[nH]4)n3)(C(=O)O)CC2)c1F.
What is the InChIKey of 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KDQXOUDJOKGACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-4-2-6-18(21(15)24)31-17-8-11-23(12-9-17,22(29)30)14-16-5-3-7-19(26-16)27-20-10-13-25-28-20/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
4-(2-fluoro-3-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 4.63, 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-methylphenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59152165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).