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

C₂₉H₃₃FN₈O₃ — CID 158005004

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 158005004) has the molecular formula C₂₉H₃₃FN₈O₃ and a molecular weight of 560.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 158005004
• Molecular Formula: C₂₉H₃₃FN₈O₃
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: Cc1nnc(CC2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1
• InChI: InChI=1S/C29H33FN8O3/c1-17-36-37-27(41-17)11-18-4-6-20(7-5-18)35-23-12-24(25-9-8-21-10-19(13-31)14-34-38(21)25)32-15-22(23)28(39)33-16-26(30)29(2,3)40/h8-10,12,14-15,18,20,26,40H,4-7,11,16H2,1-3H3,(H,32,35)(H,33,39)/t18?,20?,26-/m1/s1
• InChIKey: UHELHMDPINSMKU-CYBGMGPVSA-N
• XLogP: 4.01
• TPSA: 154.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.01
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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide (CID 158005004) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide is Cc1nnc(CC2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.

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

The InChIKey is UHELHMDPINSMKU-CYBGMGPVSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-17-36-37-27(41-17)11-18-4-6-20(7-5-18)35-23-12-24(25-9-8-21-10-19(13-31)14-34-38(21)25)32-15-22(23)28(39)33-16-26(30)29(2,3)40/h8-10,12,14-15,18,20,26,40H,4-7,11,16H2,1-3H3,(H,32,35)(H,33,39)/t18?,20?,26-/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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 4.01, 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-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 158005004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158005004 — identifiers, structure, computed properties (public domain)

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