5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile

C29H33N9O2 — CID 167156336

About 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile

5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile (PubChem CID 167156336) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile
• PubChem CID: 167156336
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile
• SMILES: Cc1cnnc(C)c1[C@@H](N)Oc1ccc2[nH]nc(-c3cnc(N4CC5CC(C4)N5CC(C)(C)O)c(C#N)c3)c2c1
• InChI: InChI=1S/C29H33N9O2/c1-16-11-33-34-17(2)25(16)27(31)40-22-5-6-24-23(9-22)26(36-35-24)19-7-18(10-30)28(32-12-19)37-13-20-8-21(14-37)38(20)15-29(3,4)39/h5-7,9,11-12,20-21,27,39H,8,13-15,31H2,1-4H3,(H,35,36)/t20?,21?,27-/m0/s1
• InChIKey: HEHVCHDLOTYNCP-HTLZXYJSSA-N
• XLogP: 2.97
• TPSA: 153.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile (CID 167156336) is 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile is Cc1cnnc(C)c1[C@@H](N)Oc1ccc2[nH]nc(-c3cnc(N4CC5CC(C4)N5CC(C)(C)O)c(C#N)c3)c2c1.

What is the InChIKey of 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile?

The InChIKey is HEHVCHDLOTYNCP-HTLZXYJSSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-16-11-33-34-17(2)25(16)27(31)40-22-5-6-24-23(9-22)26(36-35-24)19-7-18(10-30)28(32-12-19)37-13-20-8-21(14-37)38(20)15-29(3,4)39/h5-7,9,11-12,20-21,27,39H,8,13-15,31H2,1-4H3,(H,35,36)/t20?,21?,27-/m0/s1.

What are the key properties of 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile?

5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile has a molecular weight of 539.64 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167156336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).