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

C26H27F2N9O2 — CID 138704577

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138704577) has the molecular formula C26H27F2N9O2 and a molecular weight of 535.56 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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138704577
• Molecular Formula: C26H27F2N9O2
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CNC[C@H]2F)c1
• InChI: InChI=1S/C26H27F2N9O2/c1-26(2,39)24(28)13-32-25(38)18-10-31-21(22-4-3-17-5-15(7-29)8-34-37(17)22)6-20(18)35-16-9-33-36(14-16)23-12-30-11-19(23)27/h3-6,8-10,14,19,23-24,30,39H,11-13H2,1-2H3,(H,31,35)(H,32,38)/t19-,23+,24-/m1/s1
• InChIKey: UHRYIUIOUNSOPE-VEXUSMLFSA-N
• XLogP: 2.53
• 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	535.56
LogP ≤ 5	2.53
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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138704577) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CNC[C@H]2F)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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is UHRYIUIOUNSOPE-VEXUSMLFSA-N. The full InChI is InChI=1S/C26H27F2N9O2/c1-26(2,39)24(28)13-32-25(38)18-10-31-21(22-4-3-17-5-15(7-29)8-34-37(17)22)6-20(18)35-16-9-33-36(14-16)23-12-30-11-19(23)27/h3-6,8-10,14,19,23-24,30,39H,11-13H2,1-2H3,(H,31,35)(H,32,38)/t19-,23+,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-[[1-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 2.53, 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-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).