N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide

C22H27F2N7O3S — CID 139343625

IUPACN-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(OC3CNC3)n2)C1
InChIInChI=1S/C22H27F2N7O3S/c1-35(32,33)27-9-14-3-2-6-30(13-14)20-7-15(8-21(28-20)34-16-10-25-11-16)18-12-26-19-5-4-17(22(23)24)29-31(18)19/h4-5,7-8,12,14,16,22,25,27H,2-3,6,9-11,13H2,1H3
InChIKeyDVHILBLDNJJTNX-UHFFFAOYSA-N
MW507.57 g/mol
LogP1.85
Rot. Bonds8

About N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139343625) has the molecular formula C22H27F2N7O3S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID139343625
Molecular FormulaC22H27F2N7O3S
Molecular Weight507.57 g/mol
Exact Mass507.19
IUPAC NameN-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(OC3CNC3)n2)C1
InChIInChI=1S/C22H27F2N7O3S/c1-35(32,33)27-9-14-3-2-6-30(13-14)20-7-15(8-21(28-20)34-16-10-25-11-16)18-12-26-19-5-4-17(22(23)24)29-31(18)19/h4-5,7-8,12,14,16,22,25,27H,2-3,6,9-11,13H2,1H3
InChIKeyDVHILBLDNJJTNX-UHFFFAOYSA-N
XLogP1.85
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide (CID 139343625) is N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)cc(OC3CNC3)n2)C1.
What is the InChIKey of N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is DVHILBLDNJJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O3S/c1-35(32,33)27-9-14-3-2-6-30(13-14)20-7-15(8-21(28-20)34-16-10-25-11-16)18-12-26-19-5-4-17(22(23)24)29-31(18)19/h4-5,7-8,12,14,16,22,25,27H,2-3,6,9-11,13H2,1H3.
What are the key properties of N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-(azetidin-3-yloxy)-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139343625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).