6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide

C27H23FN8O3 — CID 138704573

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704573) has the molecular formula C27H23FN8O3 and a molecular weight of 526.53 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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704573
• Molecular Formula: C27H23FN8O3
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.19
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2cnco2)nc1
• InChI: InChI=1S/C27H23FN8O3/c1-27(2,38)25(28)14-33-26(37)19-12-32-22(23-6-4-18-7-16(9-29)10-34-36(18)23)8-21(19)35-17-3-5-20(31-11-17)24-13-30-15-39-24/h3-8,10-13,15,25,38H,14H2,1-2H3,(H,32,35)(H,33,37)/t25-/m1/s1
• InChIKey: RSKSBXGBKUMFIY-RUZDIDTESA-N
• XLogP: 3.90
• TPSA: 154.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	3.90
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-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704573) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2cnco2)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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is RSKSBXGBKUMFIY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23FN8O3/c1-27(2,38)25(28)14-33-26(37)19-12-32-22(23-6-4-18-7-16(9-29)10-34-36(18)23)8-21(19)35-17-3-5-20(31-11-17)24-13-30-15-39-24/h3-8,10-13,15,25,38H,14H2,1-2H3,(H,32,35)(H,33,37)/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-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 526.53 g/mol, XLogP of 3.90, 8 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-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).