(2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate

C25H23ClF4N4O4 — CID 87251862

About (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate

(2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate (PubChem CID 87251862) has the molecular formula C25H23ClF4N4O4 and a molecular weight of 554.93 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 87251862
• Molecular Formula: C25H23ClF4N4O4
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.13
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate
• SMILES: Cc1cc(Nc2cccc(CC3(C(=O)OC(=O)C(F)(F)F)CCC(Oc4cccc(Cl)c4F)CC3)n2)n[nH]1
• InChI: InChI=1S/C25H23ClF4N4O4/c1-14-12-20(34-33-14)32-19-7-2-4-15(31-19)13-24(22(35)38-23(36)25(28,29)30)10-8-16(9-11-24)37-18-6-3-5-17(26)21(18)27/h2-7,12,16H,8-11,13H2,1H3,(H2,31,32,33,34)
• InChIKey: WGJNHQAFTQBRJW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate (CID 87251862) is (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cccc(CC3(C(=O)OC(=O)C(F)(F)F)CCC(Oc4cccc(Cl)c4F)CC3)n2)n[nH]1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

The InChIKey is WGJNHQAFTQBRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N4O4/c1-14-12-20(34-33-14)32-19-7-2-4-15(31-19)13-24(22(35)38-23(36)25(28,29)30)10-8-16(9-11-24)37-18-6-3-5-17(26)21(18)27/h2-7,12,16H,8-11,13H2,1H3,(H2,31,32,33,34).

What are the key properties of (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

(2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate has a molecular weight of 554.93 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-(3-chloro-2-fluorophenoxy)-1-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87251862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).