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-3-methyl-N-propan-2-ylbenzamide

C27H22ClF5N8O2 — CID 58507420

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-3-methyl-N-propan-2-ylbenzamide

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-3-methyl-N-propan-2-ylbenzamide (PubChem CID 58507420) has the molecular formula C27H22ClF5N8O2 and a molecular weight of 620.97 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-3-methyl-N-propan-2-ylbenzamide.

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-3-methyl-N-propan-2-ylbenzamide
• PubChem CID: 58507420
• Molecular Formula: C27H22ClF5N8O2
• Molecular Weight: 620.97 g/mol
• Exact Mass: 620.15
• 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-3-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)C)c1CC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H22ClF5N8O2/c1-14(2)36-25(43)19-8-16(11-34)7-15(3)18(19)10-22(42)21-9-17(38-41(21)24-20(28)5-4-6-35-24)12-40-13-23(37-39-40)26(29,30)27(31,32)33/h4-9,13-14H,10,12H2,1-3H3,(H,36,43)
• InChIKey: MFLZKLKELCTBLQ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.97
LogP ≤ 5	4.96
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-3-methyl-N-propan-2-ylbenzamide?

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-3-methyl-N-propan-2-ylbenzamide (CID 58507420) 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-3-methyl-N-propan-2-ylbenzamide.

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-3-methyl-N-propan-2-ylbenzamide?

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-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C#N)cc(C(=O)NC(C)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-3-methyl-N-propan-2-ylbenzamide?

The InChIKey is MFLZKLKELCTBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF5N8O2/c1-14(2)36-25(43)19-8-16(11-34)7-15(3)18(19)10-22(42)21-9-17(38-41(21)24-20(28)5-4-6-35-24)12-40-13-23(37-39-40)26(29,30)27(31,32)33/h4-9,13-14H,10,12H2,1-3H3,(H,36,43).

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-3-methyl-N-propan-2-ylbenzamide?

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-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 620.97 g/mol, XLogP of 4.96, 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-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 58507420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).