2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C30H33F2N7O — CID 167466865

About 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167466865) has the molecular formula C30H33F2N7O and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 167466865
• Molecular Formula: C30H33F2N7O
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.27
• IUPAC Name: 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CCCCC(F)(F)C2)c1
• InChI: InChI=1S/C30H33F2N7O/c31-30(32)12-3-4-14-37(20-30)15-5-6-21-16-22(11-13-34-21)39-23-9-10-24(39)19-38(18-23)27-17-26(35-36-29(27)33)25-7-1-2-8-28(25)40/h1-2,7-8,11,13,16-17,23-24,40H,3-4,9-10,12,14-15,18-20H2,(H2,33,36)
• InChIKey: AWFJROOVTKIOFV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167466865) is 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-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-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CCCCC(F)(F)C2)c1.

What is the InChIKey of 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is AWFJROOVTKIOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O/c31-30(32)12-3-4-14-37(20-30)15-5-6-21-16-22(11-13-34-21)39-23-9-10-24(39)19-38(18-23)27-17-26(35-36-29(27)33)25-7-1-2-8-28(25)40/h1-2,7-8,11,13,16-17,23-24,40H,3-4,9-10,12,14-15,18-20H2,(H2,33,36).

What are the key properties of 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 545.64 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167466865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).