1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

C28H31F2N5O3 — CID 177022776

About 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (PubChem CID 177022776) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
• PubChem CID: 177022776
• Molecular Formula: C28H31F2N5O3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.24
• IUPAC Name: 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2COCC1CC(c1[nH]c3nnc(-c4ccccc4O)cc3c1C(C)CN1CC(F)(F)C1)C2
• InChI: InChI=1S/C28H31F2N5O3/c1-3-24(37)35-18-8-17(9-19(35)13-38-12-18)26-25(16(2)11-34-14-28(29,30)15-34)21-10-22(32-33-27(21)31-26)20-6-4-5-7-23(20)36/h3-7,10,16-19,36H,1,8-9,11-15H2,2H3,(H,31,33)
• InChIKey: HMJVVLLJMQLGEO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (CID 177022776) is 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is C=CC(=O)N1C2COCC1CC(c1[nH]c3nnc(-c4ccccc4O)cc3c1C(C)CN1CC(F)(F)C1)C2.

What is the InChIKey of 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The InChIKey is HMJVVLLJMQLGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-3-24(37)35-18-8-17(9-19(35)13-38-12-18)26-25(16(2)11-34-14-28(29,30)15-34)21-10-22(32-33-27(21)31-26)20-6-4-5-7-23(20)36/h3-7,10,16-19,36H,1,8-9,11-15H2,2H3,(H,31,33).

What are the key properties of 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one has a molecular weight of 523.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-[1-(3,3-difluoroazetidin-1-yl)propan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 177022776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).