2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide

C27H19ClF6N8O3 — CID 58047836

About 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide

2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide (PubChem CID 58047836) has the molecular formula C27H19ClF6N8O3 and a molecular weight of 652.94 g/mol. Its IUPAC name is 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide
• PubChem CID: 58047836
• Molecular Formula: C27H19ClF6N8O3
• Molecular Weight: 652.94 g/mol
• Exact Mass: 652.12
• IUPAC Name: 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2COC2)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H19ClF6N8O3/c1-13-5-14(9-35)6-18(23(44)37-16-11-45-12-16)17(13)8-21(43)20-7-15(39-42(20)22-19(28)3-2-4-36-22)10-41-25(27(32,33)34)38-24(40-41)26(29,30)31/h2-7,16H,8,10-12H2,1H3,(H,37,44)
• InChIKey: FUBXZSAAQWEZCA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.94
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

The IUPAC name of 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide (CID 58047836) is 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide is Cc1cc(C#N)cc(C(=O)NC2COC2)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

The InChIKey is FUBXZSAAQWEZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF6N8O3/c1-13-5-14(9-35)6-18(23(44)37-16-11-45-12-16)17(13)8-21(43)20-7-15(39-42(20)22-19(28)3-2-4-36-22)10-41-25(27(32,33)34)38-24(40-41)26(29,30)31/h2-7,16H,8,10-12H2,1H3,(H,37,44).

What are the key properties of 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide?

2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide has a molecular weight of 652.94 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 58047836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).