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

C24H23ClF4N4O5 — CID 67055461

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

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67055461) has the molecular formula C24H23ClF4N4O5 and a molecular weight of 558.92 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67055461
• Molecular Formula: C24H23ClF4N4O5
• Molecular Weight: 558.92 g/mol
• Exact Mass: 558.13
• IUPAC Name: 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCC(Oc2cccc(Cl)c2F)CC1
• InChI: InChI=1S/C22H22ClFN4O3.C2HF3O2/c23-16-4-2-5-17(20(16)24)31-15-7-10-22(11-8-15,21(29)30)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,29,30)(H2,25,26,27,28);(H,6,7)
• InChIKey: FYCWJASLRASEAS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67055461) is 4-(3-chloro-2-fluorophenoxy)-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-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-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(Cl)c2F)CC1.

What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FYCWJASLRASEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3.C2HF3O2/c23-16-4-2-5-17(20(16)24)31-15-7-10-22(11-8-15,21(29)30)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H,29,30)(H2,25,26,27,28);(H,6,7).

What are the key properties of 4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?

4-(3-chloro-2-fluorophenoxy)-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 558.92 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 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)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67055461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).