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

C28H23ClN8O3 — CID 142496055

About 2-[2-[3-acetyl-5-(2-cyanopyrimidin-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-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142496055) has the molecular formula C28H23ClN8O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[2-[3-acetyl-5-(2-cyanopyrimidin-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-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 142496055
• Molecular Formula: C28H23ClN8O3
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[2-[3-acetyl-5-(2-cyanopyrimidin-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#N)nc3)cc12
• InChI: InChI=1S/C28H23ClN8O3/c1-15(38)26-20-10-16(18-12-31-24(11-30)32-13-18)6-8-21(20)36(35-26)14-25(39)37-19-7-5-17(9-19)27(37)28(40)34-23-4-2-3-22(29)33-23/h2-4,6,8,10,12-13,17,19,27H,5,7,9,14H2,1H3,(H,33,34,40)
• InChIKey: KYVGBZUBRCMKJS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 146.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-cyanopyrimidin-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-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142496055) is 2-[2-[3-acetyl-5-(2-cyanopyrimidin-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-cyanopyrimidin-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-cyanopyrimidin-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#N)nc3)cc12.

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

The InChIKey is KYVGBZUBRCMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN8O3/c1-15(38)26-20-10-16(18-12-31-24(11-30)32-13-18)6-8-21(20)36(35-26)14-25(39)37-19-7-5-17(9-19)27(37)28(40)34-23-4-2-3-22(29)33-23/h2-4,6,8,10,12-13,17,19,27H,5,7,9,14H2,1H3,(H,33,34,40).

What are the key properties of 2-[2-[3-acetyl-5-(2-cyanopyrimidin-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-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 555.00 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-acetyl-5-(2-cyanopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142496055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).