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

C26H32FN7O2 — CID 139316298

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 139316298) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R)-3-(methylamino)cyclohexyl]amino]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-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 139316298
• Molecular Formula: C26H32FN7O2
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.26
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: CNC1CCC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
• InChI: InChI=1S/C26H32FN7O2/c1-26(2,36)24(27)15-31-25(35)20-14-30-22(11-21(20)33-18-6-4-5-17(10-18)29-3)23-8-7-19-9-16(12-28)13-32-34(19)23/h7-9,11,13-14,17-18,24,29,36H,4-6,10,15H2,1-3H3,(H,30,33)(H,31,35)/t17?,18-,24-/m1/s1
• InChIKey: AMCWNFDZJSGNCS-QPVHSEHFSA-N
• XLogP: 3.05
• TPSA: 127.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(1R)-3-(methylamino)cyclohexyl]amino]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-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide (CID 139316298) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R)-3-(methylamino)cyclohexyl]amino]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-[[(1R)-3-(methylamino)cyclohexyl]amino]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-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide is CNC1CCC[C@@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.

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

The InChIKey is AMCWNFDZJSGNCS-QPVHSEHFSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-26(2,36)24(27)15-31-25(35)20-14-30-22(11-21(20)33-18-6-4-5-17(10-18)29-3)23-8-7-19-9-16(12-28)13-32-34(19)23/h7-9,11,13-14,17-18,24,29,36H,4-6,10,15H2,1-3H3,(H,30,33)(H,31,35)/t17?,18-,24-/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-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 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-[[(1R)-3-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 139316298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).