2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C28H26ClN7O3 — CID 142495965

About 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142495965) has the molecular formula C28H26ClN7O3 and a molecular weight of 544.02 g/mol. Its IUPAC name is 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 142495965
• Molecular Formula: C28H26ClN7O3
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3CCC(C3)C2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H26ClN7O3/c1-15(37)26-21-11-17(19-12-30-16(2)31-13-19)7-9-22(21)35(34-26)14-25(38)36-20-8-6-18(10-20)27(36)28(39)33-24-5-3-4-23(29)32-24/h3-5,7,9,11-13,18,20,27H,6,8,10,14H2,1-2H3,(H,32,33,39)
• InChIKey: LLGHAXDYNDUDMH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142495965) is 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3CCC(C3)C2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is LLGHAXDYNDUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O3/c1-15(37)26-21-11-17(19-12-30-16(2)31-13-19)7-9-22(21)35(34-26)14-25(38)36-20-8-6-18(10-20)27(36)28(39)33-24-5-3-4-23(29)32-24/h3-5,7,9,11-13,18,20,27H,6,8,10,14H2,1-2H3,(H,32,33,39).

What are the key properties of 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 544.02 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142495965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).