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

C30H33FN8O2 — CID 146423160

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 146423160) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 146423160
• Molecular Formula: C30H33FN8O2
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)CC2)cn1
• InChI: InChI=1S/C30H33FN8O2/c1-18-33-14-21(15-34-18)20-4-6-22(7-5-20)38-25-11-26(27-9-8-23-10-19(12-32)13-37-39(23)27)35-16-24(25)29(40)36-17-28(31)30(2,3)41/h8-11,13-16,20,22,28,41H,4-7,17H2,1-3H3,(H,35,38)(H,36,40)
• InChIKey: FWBXFHJHNYABQE-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 141.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (CID 146423160) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is Cc1ncc(C2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)CC2)cn1.

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

The InChIKey is FWBXFHJHNYABQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-18-33-14-21(15-34-18)20-4-6-22(7-5-20)38-25-11-26(27-9-8-23-10-19(12-32)13-37-39(23)27)35-16-24(25)29(40)36-17-28(31)30(2,3)41/h8-11,13-16,20,22,28,41H,4-7,17H2,1-3H3,(H,35,38)(H,36,40).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methylpyrimidin-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 146423160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).