2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C21H21FN6O — CID 137277875

About 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 137277875) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 137277875
• Molecular Formula: C21H21FN6O
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cncc(F)c1
• InChI: InChI=1S/C21H21FN6O/c22-13-7-16(10-24-9-13)28-14-5-6-15(28)12-27(11-14)19-8-18(25-26-21(19)23)17-3-1-2-4-20(17)29/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26)
• InChIKey: OSZNAUSCLHRXHM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 137277875) is 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cncc(F)c1.

What is the InChIKey of 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is OSZNAUSCLHRXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-13-7-16(10-24-9-13)28-14-5-6-15(28)12-27(11-14)19-8-18(25-26-21(19)23)17-3-1-2-4-20(17)29/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26).

What are the key properties of 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 392.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137277875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).