6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H30FN5O3 — CID 163375047

About 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375047) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375047
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C28H30FN5O3/c1-3-16-11-26(36)23(29)12-21(16)18-10-25-27(32-19-7-8-37-15-19)22(13-31-34(25)14-18)28(30)33-24-6-5-20(35)9-17(24)4-2/h5-6,9-14,19,32,35-36H,3-4,7-8,15H2,1-2H3,(H2,30,33)/t19-/m0/s1
• InChIKey: CDXSWXNOAACLGU-IBGZPJMESA-N
• XLogP: 4.91
• TPSA: 117.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375047) is 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1.

What is the InChIKey of 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is CDXSWXNOAACLGU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-3-16-11-26(36)23(29)12-21(16)18-10-25-27(32-19-7-8-37-15-19)22(13-31-34(25)14-18)28(30)33-24-6-5-20(35)9-17(24)4-2/h5-6,9-14,19,32,35-36H,3-4,7-8,15H2,1-2H3,(H2,30,33)/t19-/m0/s1.

What are the key properties of 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 503.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).