N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide

C24H29F2N7O2S — CID 153331404

About N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide

N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide (PubChem CID 153331404) has the molecular formula C24H29F2N7O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide
• PubChem CID: 153331404
• Molecular Formula: C24H29F2N7O2S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide
• SMILES: CS(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CC4(COC4)C3)n2)C1
• InChI: InChI=1S/C24H29F2N7O2S/c1-36(34)28-9-16-3-2-6-31(11-16)21-7-17(8-22(29-21)32-12-24(13-32)14-35-15-24)19-10-27-20-5-4-18(23(25)26)30-33(19)20/h4-5,7-8,10,16,23,28H,2-3,6,9,11-15H2,1H3
• InChIKey: VAJQEUCSOCHWCR-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide?

The IUPAC name of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide (CID 153331404) is N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide.

What is the SMILES notation for N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide?

The canonical SMILES for N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide is CS(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(N3CC4(COC4)C3)n2)C1.

What is the InChIKey of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide?

The InChIKey is VAJQEUCSOCHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O2S/c1-36(34)28-9-16-3-2-6-31(11-16)21-7-17(8-22(29-21)32-12-24(13-32)14-35-15-24)19-10-27-20-5-4-18(23(25)26)30-33(19)20/h4-5,7-8,10,16,23,28H,2-3,6,9,11-15H2,1H3.

What are the key properties of N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide?

N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 517.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 153331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).