6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C30H36FN7O3 — CID 138703389

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703389) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703389
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C30H36FN7O3/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-6-5-20-13-19(15-32)16-35-38(20)24)14-22(21)36-30-10-7-29(8-11-30,9-12-30)27(40)37(3)4/h5-6,13-14,16-17,25,41H,7-12,18H2,1-4H3,(H,33,36)(H,34,39)/t25-,29?,30?/m1/s1
• InChIKey: HLKZXODKRQFVFB-WDEPAJCISA-N
• XLogP: 3.70
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703389) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CN(C)C(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is HLKZXODKRQFVFB-WDEPAJCISA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-6-5-20-13-19(15-32)16-35-38(20)24)14-22(21)36-30-10-7-29(8-11-30,9-12-30)27(40)37(3)4/h5-6,13-14,16-17,25,41H,7-12,18H2,1-4H3,(H,33,36)(H,34,39)/t25-,29?,30?/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).