2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide

C27H27F2N9O4S — CID 166642421

About 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 166642421) has the molecular formula C27H27F2N9O4S and a molecular weight of 611.64 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 166642421
• Molecular Formula: C27H27F2N9O4S
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.19
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C27H27F2N9O4S/c1-41-27-22(34-43(39,40)25-5-3-19(28)14-20(25)29)13-18(15-31-27)21-4-6-26-30-16-24(38(26)33-21)23-17-37(35-32-23)8-2-7-36-9-11-42-12-10-36/h3-6,13-17,34H,2,7-12H2,1H3
• InChIKey: SLVDFWRJWQJSRW-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 141.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 166642421) is 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is SLVDFWRJWQJSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O4S/c1-41-27-22(34-43(39,40)25-5-3-19(28)14-20(25)29)13-18(15-31-27)21-4-6-26-30-16-24(38(26)33-21)23-17-37(35-32-23)8-2-7-36-9-11-42-12-10-36/h3-6,13-17,34H,2,7-12H2,1H3.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 611.64 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[3-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 166642421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).