N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide

C21H26FN5O2 — CID 138703426

About N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide (PubChem CID 138703426) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide
• PubChem CID: 138703426
• Molecular Formula: C21H26FN5O2
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.21
• IUPAC Name: N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-c2ccc3cccnn23)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C21H26FN5O2/c1-13(2)26-16-10-17(18-8-7-14-6-5-9-25-27(14)18)23-11-15(16)20(28)24-12-19(22)21(3,4)29/h5-11,13,19,29H,12H2,1-4H3,(H,23,26)(H,24,28)
• InChIKey: QMHZGLUNFGTUSR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide?

The IUPAC name of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide (CID 138703426) is N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide.

What is the SMILES notation for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide?

The canonical SMILES for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cccnn23)ncc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide?

The InChIKey is QMHZGLUNFGTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13(2)26-16-10-17(18-8-7-14-6-5-9-25-27(14)18)23-11-15(16)20(28)24-12-19(22)21(3,4)29/h5-11,13,19,29H,12H2,1-4H3,(H,23,26)(H,24,28).

What are the key properties of N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide?

N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide is sourced from PubChem (CID 138703426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).