1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C28H27N7O — CID 171533720

About 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 171533720) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• PubChem CID: 171533720
• Molecular Formula: C28H27N7O
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.23
• IUPAC Name: 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
• SMILES: CC(=O)N1CC2CC1CN2c1ccc(-n2nc(-c3cccc4nn(C)cc34)c3cccc(C)c32)cn1
• InChI: InChI=1S/C28H27N7O/c1-17-6-4-8-23-27(22-7-5-9-25-24(22)16-32(3)30-25)31-35(28(17)23)19-10-11-26(29-13-19)34-15-20-12-21(34)14-33(20)18(2)36/h4-11,13,16,20-21H,12,14-15H2,1-3H3
• InChIKey: NGKNLJXCZOPHLS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The IUPAC name of 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 171533720) is 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

What is the SMILES notation for 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The canonical SMILES for 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2c1ccc(-n2nc(-c3cccc4nn(C)cc34)c3cccc(C)c32)cn1.

What is the InChIKey of 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

The InChIKey is NGKNLJXCZOPHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-17-6-4-8-23-27(22-7-5-9-25-24(22)16-32(3)30-25)31-35(28(17)23)19-10-11-26(29-13-19)34-15-20-12-21(34)14-33(20)18(2)36/h4-11,13,16,20-21H,12,14-15H2,1-3H3.

What are the key properties of 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?

1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 477.57 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 171533720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).