2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide

C26H19ClF5N9O2S — CID 58047762

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide (PubChem CID 58047762) has the molecular formula C26H19ClF5N9O2S and a molecular weight of 652.01 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide
• PubChem CID: 58047762
• Molecular Formula: C26H19ClF5N9O2S
• Molecular Weight: 652.01 g/mol
• Exact Mass: 651.10
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CSC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H19ClF5N9O2S/c1-13-5-14(9-33)6-18(23(43)35-16-11-44-12-16)17(13)8-21(42)20-7-15(37-41(20)22-19(27)3-2-4-34-22)10-40-38-24(36-39-40)25(28,29)26(30,31)32/h2-7,16H,8,10-12H2,1H3,(H,35,43)
• InChIKey: CQPDUOABYBYFLI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 144.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.01
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide (CID 58047762) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C#N)cc(C(=O)NC2CSC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide?

The InChIKey is CQPDUOABYBYFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF5N9O2S/c1-13-5-14(9-33)6-18(23(43)35-16-11-44-12-16)17(13)8-21(42)20-7-15(37-41(20)22-19(27)3-2-4-34-22)10-40-38-24(36-39-40)25(28,29)26(30,31)32/h2-7,16H,8,10-12H2,1H3,(H,35,43).

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 652.01 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 58047762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).