5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C21H20ClF3N4O2 — CID 66686841

About 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 66686841) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• PubChem CID: 66686841
• Molecular Formula: C21H20ClF3N4O2
• Molecular Weight: 452.86 g/mol
• Exact Mass: 452.12
• IUPAC Name: 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
• SMILES: CCCC(NC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1ccn[nH]1
• InChI: InChI=1S/C21H20ClF3N4O2/c1-2-3-17(18-8-9-27-29-18)28-19(30)14-10-16(13-4-6-15(22)7-5-13)20(26-11-14)31-12-21(23,24)25/h4-11,17H,2-3,12H2,1H3,(H,27,29)(H,28,30)
• InChIKey: PVGHGGKUPVWQBL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.86
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 66686841) is 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is CCCC(NC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1ccn[nH]1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

The InChIKey is PVGHGGKUPVWQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-2-3-17(18-8-9-27-29-18)28-19(30)14-10-16(13-4-6-15(22)7-5-13)20(26-11-14)31-12-21(23,24)25/h4-11,17H,2-3,12H2,1H3,(H,27,29)(H,28,30).

What are the key properties of 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?

5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)butyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66686841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).