4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid

C21H21ClFN5O3 — CID 24856520

IUPAC4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cncc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C21H21ClFN5O3/c22-15-2-1-3-16(19(15)23)31-14-4-7-21(8-5-14,20(29)30)10-13-11-24-12-18(26-13)27-17-6-9-25-28-17/h1-3,6,9,11-12,14H,4-5,7-8,10H2,(H,29,30)(H2,25,26,27,28)
InChIKeyXTAXEKXLQMGPLX-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.37
Rot. Bonds7

About 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 24856520) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID24856520
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cncc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
InChIInChI=1S/C21H21ClFN5O3/c22-15-2-1-3-16(19(15)23)31-14-4-7-21(8-5-14,20(29)30)10-13-11-24-12-18(26-13)27-17-6-9-25-28-17/h1-3,6,9,11-12,14H,4-5,7-8,10H2,(H,29,30)(H2,25,26,27,28)
InChIKeyXTAXEKXLQMGPLX-UHFFFAOYSA-N
XLogP4.37
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 24856520) is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cncc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1.
What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XTAXEKXLQMGPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c22-15-2-1-3-16(19(15)23)31-14-4-7-21(8-5-14,20(29)30)10-13-11-24-12-18(26-13)27-17-6-9-25-28-17/h1-3,6,9,11-12,14H,4-5,7-8,10H2,(H,29,30)(H2,25,26,27,28).
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid?
4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 445.88 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)pyrazin-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24856520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).