N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H28FN7O — CID 163375129

About N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375129) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375129
• Molecular Formula: C26H28FN7O
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.23
• IUPAC Name: N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccnc3F)cc2c1NC[C@H]1CCCN1
• InChI: InChI=1S/C26H28FN7O/c1-2-16-11-19(35)7-8-22(16)33-26(28)21-14-32-34-15-17(20-6-4-10-30-25(20)27)12-23(34)24(21)31-13-18-5-3-9-29-18/h4,6-8,10-12,14-15,18,29,31,35H,2-3,5,9,13H2,1H3,(H2,28,33)/t18-/m1/s1
• InChIKey: HRRMFHCGIXNVJA-GOSISDBHSA-N
• XLogP: 4.00
• TPSA: 112.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375129) is N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccnc3F)cc2c1NC[C@H]1CCCN1.

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

The InChIKey is HRRMFHCGIXNVJA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-2-16-11-19(35)7-8-22(16)33-26(28)21-14-32-34-15-17(20-6-4-10-30-25(20)27)12-23(34)24(21)31-13-18-5-3-9-29-18/h4,6-8,10-12,14-15,18,29,31,35H,2-3,5,9,13H2,1H3,(H2,28,33)/t18-/m1/s1.

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

N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 473.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).