6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide

C26H25FN8O3 — CID 138703399

About 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide

6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide (PubChem CID 138703399) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide
• PubChem CID: 138703399
• Molecular Formula: C26H25FN8O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide
• SMILES: Cc1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)ncc1C(N)=O
• InChI: InChI=1S/C26H25FN8O3/c1-14-6-23(31-11-17(14)24(29)36)34-19-8-20(21-5-4-16-7-15(9-28)10-33-35(16)21)30-12-18(19)25(37)32-13-22(27)26(2,3)38/h4-8,10-12,22,38H,13H2,1-3H3,(H2,29,36)(H,32,37)(H,30,31,34)/t22-/m1/s1
• InChIKey: GHPNJCWBDOHENY-JOCHJYFZSA-N
• XLogP: 2.65
• TPSA: 171.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide?

The IUPAC name of 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide (CID 138703399) is 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide is Cc1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)ncc1C(N)=O.

What is the InChIKey of 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide?

The InChIKey is GHPNJCWBDOHENY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-14-6-23(31-11-17(14)24(29)36)34-19-8-20(21-5-4-16-7-15(9-28)10-33-35(16)21)30-12-18(19)25(37)32-13-22(27)26(2,3)38/h4-8,10-12,22,38H,13H2,1-3H3,(H2,29,36)(H,32,37)(H,30,31,34)/t22-/m1/s1.

What are the key properties of 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide?

6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 138703399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).