2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

C28H35BrN4O2 — CID 3550476

About 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide

2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (PubChem CID 3550476) has the molecular formula C28H35BrN4O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• PubChem CID: 3550476
• Molecular Formula: C28H35BrN4O2
• Molecular Weight: 539.52 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
• SMILES: Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCC(C)C)C(=O)c1ccccc1Br
• InChI: InChI=1S/C28H35BrN4O2/c1-19(2)15-16-32(27(35)21-12-8-9-13-22(21)29)18-26(34)30-25-17-24(28(4,5)6)31-33(25)23-14-10-7-11-20(23)3/h7-14,17,19H,15-16,18H2,1-6H3,(H,30,34)
• InChIKey: YEYPXKUDAZADGP-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

The IUPAC name of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide (CID 3550476) is 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide.

What is the SMILES notation for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

The canonical SMILES for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(CCC(C)C)C(=O)c1ccccc1Br.

What is the InChIKey of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

The InChIKey is YEYPXKUDAZADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O2/c1-19(2)15-16-32(27(35)21-12-8-9-13-22(21)29)18-26(34)30-25-17-24(28(4,5)6)31-33(25)23-14-10-7-11-20(23)3/h7-14,17,19H,15-16,18H2,1-6H3,(H,30,34).

What are the key properties of 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide?

2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 539.52 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 3550476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).