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

C27H30FN9O2 — CID 138704846

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide (PubChem CID 138704846) has the molecular formula C27H30FN9O2 and a molecular weight of 531.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(1-piperidin-4-ylpyrazol-4-yl)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-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138704846
• Molecular Formula: C27H30FN9O2
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCNCC2)c1
• InChI: InChI=1S/C27H30FN9O2/c1-27(2,39)25(28)15-32-26(38)21-14-31-23(24-4-3-20-9-17(11-29)12-34-37(20)24)10-22(21)35-18-13-33-36(16-18)19-5-7-30-8-6-19/h3-4,9-10,12-14,16,19,25,30,39H,5-8,15H2,1-2H3,(H,31,35)(H,32,38)/t25-/m1/s1
• InChIKey: JDJWUIBJOCBPQG-RUZDIDTESA-N
• XLogP: 2.97
• TPSA: 145.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(1-piperidin-4-ylpyrazol-4-yl)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-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide (CID 138704846) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(1-piperidin-4-ylpyrazol-4-yl)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-[(1-piperidin-4-ylpyrazol-4-yl)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-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCNCC2)c1.

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

The InChIKey is JDJWUIBJOCBPQG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30FN9O2/c1-27(2,39)25(28)15-32-26(38)21-14-31-23(24-4-3-20-9-17(11-29)12-34-37(20)24)10-22(21)35-18-13-33-36(16-18)19-5-7-30-8-6-19/h3-4,9-10,12-14,16,19,25,30,39H,5-8,15H2,1-2H3,(H,31,35)(H,32,38)/t25-/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-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).