2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide

C29H25ClN4O2 — CID 171717265

About 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide

2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide (PubChem CID 171717265) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
• PubChem CID: 171717265
• Molecular Formula: C29H25ClN4O2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
• SMILES: Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)ccc1Cl
• InChI: InChI=1S/C29H25ClN4O2/c1-20-15-22(8-7-21-5-3-2-4-6-21)17-31-28(20)33-29(35)26-16-23(9-10-27(26)30)24-18-32-34(19-24)25-11-13-36-14-12-25/h2-6,9-10,15-19,25H,11-14H2,1H3,(H,31,33,35)
• InChIKey: VSXBTOLWEREKRY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide (CID 171717265) is 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide is Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)ccc1Cl.

What is the InChIKey of 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?

The InChIKey is VSXBTOLWEREKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c1-20-15-22(8-7-21-5-3-2-4-6-21)17-31-28(20)33-29(35)26-16-23(9-10-27(26)30)24-18-32-34(19-24)25-11-13-36-14-12-25/h2-6,9-10,15-19,25H,11-14H2,1H3,(H,31,33,35).

What are the key properties of 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide?

2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide has a molecular weight of 497.00 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 171717265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).