N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide

C₃₀H₃₄F₄N₈O₂ — CID 157030542

About N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide

N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030542) has the molecular formula C₃₀H₃₄F₄N₈O₂ and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 157030542
• Molecular Formula: C₃₀H₃₄F₄N₈O₂
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.27
• IUPAC Name: N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)/N=C/C(c1cn2ncc([C@H](CC#N)NC(=O)CC3CC(F)(F)C3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C30H34F4N8O2/c1-18(2)42-25(6-10-37-42)28(44)36-16-22(20-3-7-29(31,32)8-4-20)24-17-41-26(39-24)12-21(15-38-41)23(5-9-35)40-27(43)11-19-13-30(33,34)14-19/h6,10,12,15-20,22-23H,3-5,7-8,11,13-14H2,1-2H3,(H,40,43)/b36-16+/t22?,23-/m0/s1
• InChIKey: CEGYFFRCLMOSSP-BQUPNAQUSA-N
• XLogP: 5.83
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030542) is N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)/N=C/C(c1cn2ncc([C@H](CC#N)NC(=O)CC3CC(F)(F)C3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is CEGYFFRCLMOSSP-BQUPNAQUSA-N. The full InChI is InChI=1S/C30H34F4N8O2/c1-18(2)42-25(6-10-37-42)28(44)36-16-22(20-3-7-29(31,32)8-4-20)24-17-41-26(39-24)12-21(15-38-41)23(5-9-35)40-27(43)11-19-13-30(33,34)14-19/h6,10,12,15-20,22-23H,3-5,7-8,11,13-14H2,1-2H3,(H,40,43)/b36-16+/t22?,23-/m0/s1.

What are the key properties of N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide?

N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 614.65 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157030542 — identifiers, structure, computed properties (public domain)

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