6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide

C25H29FN6O3 — CID 138703818

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703818) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703818
• Molecular Formula: C25H29FN6O3
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: COCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1
• InChI: InChI=1S/C25H29FN6O3/c1-25(2,34)23(26)13-29-24(33)19-12-28-21(9-20(19)31-17-6-15(7-17)14-35-3)22-5-4-18-8-16(10-27)11-30-32(18)22/h4-5,8-9,11-12,15,17,23,34H,6-7,13-14H2,1-3H3,(H,28,31)(H,29,33)
• InChIKey: DGTAFSZEXWZDPL-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 138703818) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide is COCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide?

The InChIKey is DGTAFSZEXWZDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-25(2,34)23(26)13-29-24(33)19-12-28-21(9-20(19)31-17-6-15(7-17)14-35-3)22-5-4-18-8-16(10-27)11-30-32(18)22/h4-5,8-9,11-12,15,17,23,34H,6-7,13-14H2,1-3H3,(H,28,31)(H,29,33).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).