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

C28H25FN8O3 — CID 138704756

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(4-methyl-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-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704756) has the molecular formula C28H25FN8O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(4-methyl-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-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704756
• Molecular Formula: C28H25FN8O3
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.20
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: Cc1ncoc1-c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
• InChI: InChI=1S/C28H25FN8O3/c1-16-26(40-15-34-16)21-6-4-18(12-31-21)36-22-9-23(24-7-5-19-8-17(10-30)11-35-37(19)24)32-13-20(22)27(38)33-14-25(29)28(2,3)39/h4-9,11-13,15,25,39H,14H2,1-3H3,(H,32,36)(H,33,38)/t25-/m1/s1
• InChIKey: MXSIEDUQOVZFNV-RUZDIDTESA-N
• XLogP: 4.21
• TPSA: 154.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	4.21
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-(4-methyl-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-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704756) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(4-methyl-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-(4-methyl-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-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is Cc1ncoc1-c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is MXSIEDUQOVZFNV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25FN8O3/c1-16-26(40-15-34-16)21-6-4-18(12-31-21)36-22-9-23(24-7-5-19-8-17(10-30)11-35-37(19)24)32-13-20(22)27(38)33-14-25(29)28(2,3)39/h4-9,11-13,15,25,39H,14H2,1-3H3,(H,32,36)(H,33,38)/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-[[6-(4-methyl-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-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 4.21, 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-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).