2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide

C26H20ClF5N8O2 — CID 58507137

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide (PubChem CID 58507137) has the molecular formula C26H20ClF5N8O2 and a molecular weight of 606.94 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide
• PubChem CID: 58507137
• Molecular Formula: C26H20ClF5N8O2
• Molecular Weight: 606.94 g/mol
• Exact Mass: 606.13
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide
• SMILES: CCNC(=O)c1cc(C#N)cc(C)c1CC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H20ClF5N8O2/c1-3-34-24(42)18-8-15(11-33)7-14(2)17(18)10-21(41)20-9-16(37-40(20)23-19(27)5-4-6-35-23)12-39-13-22(36-38-39)25(28,29)26(30,31)32/h4-9,13H,3,10,12H2,1-2H3,(H,34,42)
• InChIKey: QTHUDZNFOHUEKD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide (CID 58507137) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide is CCNC(=O)c1cc(C#N)cc(C)c1CC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide?

The InChIKey is QTHUDZNFOHUEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N8O2/c1-3-34-24(42)18-8-15(11-33)7-14(2)17(18)10-21(41)20-9-16(37-40(20)23-19(27)5-4-6-35-23)12-39-13-22(36-38-39)25(28,29)26(30,31)32/h4-9,13H,3,10,12H2,1-2H3,(H,34,42).

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide has a molecular weight of 606.94 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 58507137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).