5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide

C26H32BrFN4O3 — CID 135280143

About 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide (PubChem CID 135280143) has the molecular formula C26H32BrFN4O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide
• PubChem CID: 135280143
• Molecular Formula: C26H32BrFN4O3
• Molecular Weight: 547.47 g/mol
• Exact Mass: 546.16
• IUPAC Name: 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide
• SMILES: C=CC(=O)N1CCC(N(CC)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2F)CC1
• InChI: InChI=1S/C26H32BrFN4O3/c1-6-22(33)31-10-8-18(9-11-31)32(7-2)24-17(5)19(13-21(27)23(24)28)25(34)29-14-20-15(3)12-16(4)30-26(20)35/h6,12-13,18H,1,7-11,14H2,2-5H3,(H,29,34)(H,30,35)
• InChIKey: ZUCCJDJUELATDU-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide?

The IUPAC name of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide (CID 135280143) is 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide.

What is the SMILES notation for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide?

The canonical SMILES for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide is C=CC(=O)N1CCC(N(CC)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)c2F)CC1.

What is the InChIKey of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide?

The InChIKey is ZUCCJDJUELATDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFN4O3/c1-6-22(33)31-10-8-18(9-11-31)32(7-2)24-17(5)19(13-21(27)23(24)28)25(34)29-14-20-15(3)12-16(4)30-26(20)35/h6,12-13,18H,1,7-11,14H2,2-5H3,(H,29,34)(H,30,35).

What are the key properties of 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide?

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide has a molecular weight of 547.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 135280143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).