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

C26H28FN9O2 — CID 138704883

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138704883) has the molecular formula C26H28FN9O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704883
• Molecular Formula: C26H28FN9O2
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cn2cncn2)C1
• InChI: InChI=1S/C26H28FN9O2/c1-26(2,38)24(27)12-31-25(37)20-11-30-22(23-4-3-19-7-17(9-28)10-32-36(19)23)8-21(20)34-18-5-16(6-18)13-35-15-29-14-33-35/h3-4,7-8,10-11,14-16,18,24,38H,5-6,12-13H2,1-2H3,(H,30,34)(H,31,37)/t16?,18?,24-/m1/s1
• InChIKey: JLZJENMUDYZQFB-HJMRYINQSA-N
• XLogP: 2.59
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 138704883) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Cn2cncn2)C1.

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

The InChIKey is JLZJENMUDYZQFB-HJMRYINQSA-N. The full InChI is InChI=1S/C26H28FN9O2/c1-26(2,38)24(27)12-31-25(37)20-11-30-22(23-4-3-19-7-17(9-28)10-32-36(19)23)8-21(20)34-18-5-16(6-18)13-35-15-29-14-33-35/h3-4,7-8,10-11,14-16,18,24,38H,5-6,12-13H2,1-2H3,(H,30,34)(H,31,37)/t16?,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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 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-[[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).