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

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide (PubChem CID 138704290) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name	6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide
PubChem CID	138704290
Molecular Formula	C22H25FN6O3
Molecular Weight	440.48 g/mol
Exact Mass	440.20
IUPAC Name	6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide
SMILES	COCCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChI	InChI=1S/C22H25FN6O3/c1-22(2,31)20(23)13-27-21(30)16-12-26-18(9-17(16)25-6-7-32-3)19-5-4-15-8-14(10-24)11-28-29(15)19/h4-5,8-9,11-12,20,31H,6-7,13H2,1-3H3,(H,25,26)(H,27,30)/t20-/m1/s1
InChIKey	CTMBFQHMHZCENR-HXUWFJFHSA-N
XLogP	2.17
TPSA	124.57 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide (CID 138704290) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide is COCCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

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

The InChIKey is CTMBFQHMHZCENR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(2,31)20(23)13-27-21(30)16-12-26-18(9-17(16)25-6-7-32-3)19-5-4-15-8-14(10-24)11-28-29(15)19/h4-5,8-9,11-12,20,31H,6-7,13H2,1-3H3,(H,25,26)(H,27,30)/t20-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.17, 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methoxyethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138704290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).