2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide

C17H17BrClF2N3O2 — CID 143653189

About 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide

2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide (PubChem CID 143653189) has the molecular formula C17H17BrClF2N3O2 and a molecular weight of 448.70 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
• PubChem CID: 143653189
• Molecular Formula: C17H17BrClF2N3O2
• Molecular Weight: 448.70 g/mol
• Exact Mass: 447.02
• IUPAC Name: 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
• SMILES: Cc1cc(Br)cnc1Nc1c(C(=O)NOC(C)(C)C)cc(Cl)c(F)c1F
• InChI: InChI=1S/C17H17BrClF2N3O2/c1-8-5-9(18)7-22-15(8)23-14-10(6-11(19)12(20)13(14)21)16(25)24-26-17(2,3)4/h5-7H,1-4H3,(H,22,23)(H,24,25)
• InChIKey: FGXXFRHBBPCFBW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?

The IUPAC name of 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide (CID 143653189) is 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide.

What is the SMILES notation for 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?

The canonical SMILES for 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide is Cc1cc(Br)cnc1Nc1c(C(=O)NOC(C)(C)C)cc(Cl)c(F)c1F.

What is the InChIKey of 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?

The InChIKey is FGXXFRHBBPCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF2N3O2/c1-8-5-9(18)7-22-15(8)23-14-10(6-11(19)12(20)13(14)21)16(25)24-26-17(2,3)4/h5-7H,1-4H3,(H,22,23)(H,24,25).

What are the key properties of 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide?

2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide has a molecular weight of 448.70 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide is sourced from PubChem (CID 143653189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).