benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C30H30F5N7O3 — CID 174237066

About benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 174237066) has the molecular formula C30H30F5N7O3 and a molecular weight of 631.61 g/mol. Its IUPAC name is benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• PubChem CID: 174237066
• Molecular Formula: C30H30F5N7O3
• Molecular Weight: 631.61 g/mol
• Exact Mass: 631.23
• IUPAC Name: benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• SMILES: O=C(NC(c1cn2ncc(C(CC(F)F)C(=O)NNc3ccc(F)cn3)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1
• InChI: InChI=1S/C30H30F5N7O3/c31-21-6-7-25(36-15-21)40-41-28(43)22(13-24(32)33)20-12-26-38-23(16-42(26)37-14-20)27(19-8-10-30(34,35)11-9-19)39-29(44)45-17-18-4-2-1-3-5-18/h1-7,12,14-16,19,22,24,27H,8-11,13,17H2,(H,36,40)(H,39,44)(H,41,43)
• InChIKey: MVCREEWUGVBBDK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The IUPAC name of benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 174237066) is benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is O=C(NC(c1cn2ncc(C(CC(F)F)C(=O)NNc3ccc(F)cn3)cc2n1)C1CCC(F)(F)CC1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The InChIKey is MVCREEWUGVBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N7O3/c31-21-6-7-25(36-15-21)40-41-28(43)22(13-24(32)33)20-12-26-38-23(16-42(26)37-14-20)27(19-8-10-30(34,35)11-9-19)39-29(44)45-17-18-4-2-1-3-5-18/h1-7,12,14-16,19,22,24,27H,8-11,13,17H2,(H,36,40)(H,39,44)(H,41,43).

What are the key properties of benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 631.61 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-[2-(5-fluoro-2-pyridinyl)hydrazinyl]-1-oxobutan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 174237066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).