N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide

C26H32F4N8O3 — CID 168729751

About N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide

N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide (PubChem CID 168729751) has the molecular formula C26H32F4N8O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide
• PubChem CID: 168729751
• Molecular Formula: C26H32F4N8O3
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide
• SMILES: [2H]C([2H])([2H])C([2H])([2H])n1nccc1C(=O)NC(c1cn2ncc(C(COC)N3CC(F)(F)CNC3=O)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H32F4N8O3/c1-3-37-19(6-9-32-37)23(39)35-22(16-4-7-25(27,28)8-5-16)18-12-38-21(34-18)10-17(11-33-38)20(13-41-2)36-15-26(29,30)14-31-24(36)40/h6,9-12,16,20,22H,3-5,7-8,13-15H2,1-2H3,(H,31,40)(H,35,39)/i1D3,3D2
• InChIKey: KMSYOKOEQRAZSB-WNWXXORZSA-N
• XLogP: 3.59
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide (CID 168729751) is N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide is [2H]C([2H])([2H])C([2H])([2H])n1nccc1C(=O)NC(c1cn2ncc(C(COC)N3CC(F)(F)CNC3=O)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide?

The InChIKey is KMSYOKOEQRAZSB-WNWXXORZSA-N. The full InChI is InChI=1S/C26H32F4N8O3/c1-3-37-19(6-9-32-37)23(39)35-22(16-4-7-25(27,28)8-5-16)18-12-38-21(34-18)10-17(11-33-38)20(13-41-2)36-15-26(29,30)14-31-24(36)40/h6,9-12,16,20,22H,3-5,7-8,13-15H2,1-2H3,(H,31,40)(H,35,39)/i1D3,3D2.

What are the key properties of N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide?

N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide has a molecular weight of 585.62 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 168729751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).