cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide

C22H23ClCsF5N5O3- — CID 171552655

About cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide

cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 171552655) has the molecular formula C22H23ClCsF5N5O3- and a molecular weight of 668.81 g/mol. Its IUPAC name is cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

• Compound Name: cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide
• PubChem CID: 171552655
• Molecular Formula: C22H23ClCsF5N5O3-
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.05
• IUPAC Name: cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide
• SMILES: O=C(NC1CCCC(F)(F)C1)c1cn2nc(Oc3ncc(Cl)cc3OCC(F)(F)F)ccc2n1.[CH3-].[CH3-].[Cs+]
• InChI: InChI=1S/C20H17ClF5N5O3.2CH3.Cs/c21-11-6-14(33-10-20(24,25)26)18(27-8-11)34-16-4-3-15-29-13(9-31(15)30-16)17(32)28-12-2-1-5-19(22,23)7-12;;;/h3-4,6,8-9,12H,1-2,5,7,10H2,(H,28,32);2*1H3;/q;2*-1;+1
• InChIKey: DSUXPRPHTUQFCA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide?

The IUPAC name of cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide (CID 171552655) is cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide.

What is the SMILES notation for cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide?

The canonical SMILES for cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide is O=C(NC1CCCC(F)(F)C1)c1cn2nc(Oc3ncc(Cl)cc3OCC(F)(F)F)ccc2n1.[CH3-].[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide?

The InChIKey is DSUXPRPHTUQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N5O3.2CH3.Cs/c21-11-6-14(33-10-20(24,25)26)18(27-8-11)34-16-4-3-15-29-13(9-31(15)30-16)17(32)28-12-2-1-5-19(22,23)7-12;;;/h3-4,6,8-9,12H,1-2,5,7,10H2,(H,28,32);2*1H3;/q;2*-1;+1.

What are the key properties of cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide?

cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 668.81 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-N-(3,3-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 171552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).