3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide

C26H22BrN5O3 — CID 164622809

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide (PubChem CID 164622809) has the molecular formula C26H22BrN5O3 and a molecular weight of 532.40 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide
• PubChem CID: 164622809
• Molecular Formula: C26H22BrN5O3
• Molecular Weight: 532.40 g/mol
• Exact Mass: 531.09
• IUPAC Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide
• SMILES: COc1cc(NC(=O)c2ccc(Br)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
• InChI: InChI=1S/C26H22BrN5O3/c1-32-15-20(14-30-32)19-9-17(25(28)29-13-19)5-4-16-8-18(6-7-24(16)27)26(33)31-21-10-22(34-2)12-23(11-21)35-3/h6-15H,1-3H3,(H2,28,29)(H,31,33)
• InChIKey: HTJTVUHPJCHXKL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide?

The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide (CID 164622809) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide.

What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide?

The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(Br)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1.

What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide?

The InChIKey is HTJTVUHPJCHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O3/c1-32-15-20(14-30-32)19-9-17(25(28)29-13-19)5-4-16-8-18(6-7-24(16)27)26(33)31-21-10-22(34-2)12-23(11-21)35-3/h6-15H,1-3H3,(H2,28,29)(H,31,33).

What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide?

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide has a molecular weight of 532.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-bromo-N-(3,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 164622809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).