5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide

C24H19BrClF3N8O3 — CID 58047781

About 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide

5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide (PubChem CID 58047781) has the molecular formula C24H19BrClF3N8O3 and a molecular weight of 639.82 g/mol. Its IUPAC name is 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide
• PubChem CID: 58047781
• Molecular Formula: C24H19BrClF3N8O3
• Molecular Weight: 639.82 g/mol
• Exact Mass: 638.04
• IUPAC Name: 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide
• SMILES: Cc1cc(Br)cc(C(=O)NC2COC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H19BrClF3N8O3/c1-12-5-13(25)6-17(22(39)31-15-10-40-11-15)16(12)8-20(38)19-7-14(9-36-34-23(32-35-36)24(27,28)29)33-37(19)21-18(26)3-2-4-30-21/h2-7,15H,8-11H2,1H3,(H,31,39)
• InChIKey: KEHHTCNZXAVKKH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 129.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

The IUPAC name of 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide (CID 58047781) is 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide is Cc1cc(Br)cc(C(=O)NC2COC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

The InChIKey is KEHHTCNZXAVKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClF3N8O3/c1-12-5-13(25)6-17(22(39)31-15-10-40-11-15)16(12)8-20(38)19-7-14(9-36-34-23(32-35-36)24(27,28)29)33-37(19)21-18(26)3-2-4-30-21/h2-7,15H,8-11H2,1H3,(H,31,39).

What are the key properties of 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide?

5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide has a molecular weight of 639.82 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-3-methyl-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 58047781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).