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

C25H27FN8O2 — CID 163375948

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

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375948) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375948
• Molecular Formula: C25H27FN8O2
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.22
• IUPAC Name: N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1N[C@H]1CC(=O)N(C)C1
• InChI: InChI=1S/C25H27FN8O2/c1-4-14-6-22(35)19(26)8-20(14)31-25(27)18-10-29-34-12-15(16-9-28-33(3)11-16)5-21(34)24(18)30-17-7-23(36)32(2)13-17/h5-6,8-12,17,30,35H,4,7,13H2,1-3H3,(H2,27,31)/t17-/m0/s1
• InChIKey: AVYFHCVWVGYAEL-KRWDZBQOSA-N
• XLogP: 2.82
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375948) is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1N[C@H]1CC(=O)N(C)C1.

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

The InChIKey is AVYFHCVWVGYAEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-4-14-6-22(35)19(26)8-20(14)31-25(27)18-10-29-34-12-15(16-9-28-33(3)11-16)5-21(34)24(18)30-17-7-23(36)32(2)13-17/h5-6,8-12,17,30,35H,4,7,13H2,1-3H3,(H2,27,31)/t17-/m0/s1.

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

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 490.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).