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

C28H30FN9O2 — CID 138704178

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 138704178) has the molecular formula C28H30FN9O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-piperazin-1-yl-3-pyridinyl)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-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide
• PubChem CID: 138704178
• Molecular Formula: C28H30FN9O2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCNCC2)nc1
• InChI: InChI=1S/C28H30FN9O2/c1-28(2,40)25(29)17-34-27(39)21-16-32-23(24-5-4-20-11-18(13-30)14-35-38(20)24)12-22(21)36-19-3-6-26(33-15-19)37-9-7-31-8-10-37/h3-6,11-12,14-16,25,31,40H,7-10,17H2,1-2H3,(H,32,36)(H,34,39)/t25-/m1/s1
• InChIKey: QERFJUUYTMWTIX-RUZDIDTESA-N
• XLogP: 2.65
• TPSA: 143.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.65
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-[(6-piperazin-1-yl-3-pyridinyl)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-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide (CID 138704178) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-piperazin-1-yl-3-pyridinyl)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-[(6-piperazin-1-yl-3-pyridinyl)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-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCNCC2)nc1.

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

The InChIKey is QERFJUUYTMWTIX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30FN9O2/c1-28(2,40)25(29)17-34-27(39)21-16-32-23(24-5-4-20-11-18(13-30)14-35-38(20)24)12-22(21)36-19-3-6-26(33-15-19)37-9-7-31-8-10-37/h3-6,11-12,14-16,25,31,40H,7-10,17H2,1-2H3,(H,32,36)(H,34,39)/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-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 2.65, 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-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).