6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C33H38F2N8O2 — CID 163375987

About 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375987) has the molecular formula C33H38F2N8O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375987
• Molecular Formula: C33H38F2N8O2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.31
• IUPAC Name: 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnccc3N3CCC(N4CC(F)(F)C4)CC3)cc2c1N[C@@H]1CCOC1
• InChI: InChI=1S/C33H38F2N8O2/c1-2-21-13-25(44)3-4-28(21)40-32(36)27-16-38-43-17-22(14-30(43)31(27)39-23-8-12-45-18-23)26-15-37-9-5-29(26)41-10-6-24(7-11-41)42-19-33(34,35)20-42/h3-5,9,13-17,23-24,39,44H,2,6-8,10-12,18-20H2,1H3,(H2,36,40)/t23-/m1/s1
• InChIKey: DXKCFNOJEGIIMX-HSZRJFAPSA-N
• XLogP: 4.82
• TPSA: 116.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375987) is 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnccc3N3CCC(N4CC(F)(F)C4)CC3)cc2c1N[C@@H]1CCOC1.

What is the InChIKey of 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is DXKCFNOJEGIIMX-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H38F2N8O2/c1-2-21-13-25(44)3-4-28(21)40-32(36)27-16-38-43-17-22(14-30(43)31(27)39-23-8-12-45-18-23)26-15-37-9-5-29(26)41-10-6-24(7-11-41)42-19-33(34,35)20-42/h3-5,9,13-17,23-24,39,44H,2,6-8,10-12,18-20H2,1H3,(H2,36,40)/t23-/m1/s1.

What are the key properties of 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 616.72 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).