2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide

C96H109F12N33O10S4 — CID 158169558

IUPAC2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N1CCN2CCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ccn3)CC2C1.CS(=O)(=O)NCC1CC(O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CS(=O)(=O)NCC1CC(O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.C[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.FC(F)c1ccc2ncc(-c3ccnc(N4CCN5CCNCC5C4)c3)n2n1
InChIInChI=1S/C20H23F2N7O2S.C19H21F4N7O2S.C19H21F2N7.2C19H22F2N6O3S/c1-32(30,31)28-9-8-26-6-7-27(12-15(26)13-28)19-10-14(4-5-23-19)17-11-24-18-3-2-16(20(21)22)25-29(17)18;1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)17-5-14(25-10-26-17)15-7-24-16-4-3-13(18(20)21)28-30(15)16;20-19(21)15-1-2-17-24-11-16(28(17)25-15)13-3-4-23-18(9-13)27-8-7-26-6-5-22-10-14(26)12-27;2*1-31(29,30)24-8-12-6-14(28)11-26(10-12)18-7-13(4-5-22-18)16-9-23-17-3-2-15(19(20)21)25-27(16)17/h2-5,10-11,15,20H,6-9,12-13H2,1H3;3-5,7,10-12,18,27H,6,8-9H2,1-2H3;1-4,9,11,14,19,22H,5-8,10,12H2;2*2-5,7,9,12,14,19,24,28H,6,8,10-11H2,1H3/t;11-,12+;;;/m.0.../s1
InChIKeyFXGYLTXQLDKNHN-VFHTXTPYSA-N
MW2241.39 g/mol
LogP8.63
Rot. Bonds25

About 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide

2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 158169558) has the molecular formula C96H109F12N33O10S4 and a molecular weight of 2241.39 g/mol. Its IUPAC name is 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
PubChem CID158169558
Molecular FormulaC96H109F12N33O10S4
Molecular Weight2241.39 g/mol
Exact Mass2239.77
IUPAC Name2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N1CCN2CCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ccn3)CC2C1.CS(=O)(=O)NCC1CC(O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CS(=O)(=O)NCC1CC(O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.C[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.FC(F)c1ccc2ncc(-c3ccnc(N4CCN5CCNCC5C4)c3)n2n1
InChIInChI=1S/C20H23F2N7O2S.C19H21F4N7O2S.C19H21F2N7.2C19H22F2N6O3S/c1-32(30,31)28-9-8-26-6-7-27(12-15(26)13-28)19-10-14(4-5-23-19)17-11-24-18-3-2-16(20(21)22)25-29(17)18;1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)17-5-14(25-10-26-17)15-7-24-16-4-3-13(18(20)21)28-30(15)16;20-19(21)15-1-2-17-24-11-16(28(17)25-15)13-3-4-23-18(9-13)27-8-7-26-6-5-22-10-14(26)12-27;2*1-31(29,30)24-8-12-6-14(28)11-26(10-12)18-7-13(4-5-22-18)16-9-23-17-3-2-15(19(20)21)25-27(16)17/h2-5,10-11,15,20H,6-9,12-13H2,1H3;3-5,7,10-12,18,27H,6,8-9H2,1-2H3;1-4,9,11,14,19,22H,5-8,10,12H2;2*2-5,7,9,12,14,19,24,28H,6,8,10-11H2,1H3/t;11-,12+;;;/m.0.../s1
InChIKeyFXGYLTXQLDKNHN-VFHTXTPYSA-N
XLogP8.63
TPSA479.35 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002241.39
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide (CID 158169558) is 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)N1CCN2CCN(c3cc(-c4cnc5ccc(C(F)F)nn45)ccn3)CC2C1.CS(=O)(=O)NCC1CC(O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.CS(=O)(=O)NCC1CC(O)CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ccn2)C1.C[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](CNS(C)(=O)=O)C1(F)F.FC(F)c1ccc2ncc(-c3ccnc(N4CCN5CCNCC5C4)c3)n2n1.
What is the InChIKey of 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is FXGYLTXQLDKNHN-VFHTXTPYSA-N. The full InChI is InChI=1S/C20H23F2N7O2S.C19H21F4N7O2S.C19H21F2N7.2C19H22F2N6O3S/c1-32(30,31)28-9-8-26-6-7-27(12-15(26)13-28)19-10-14(4-5-23-19)17-11-24-18-3-2-16(20(21)22)25-29(17)18;1-11-8-29(9-12(19(11,22)23)6-27-33(2,31)32)17-5-14(25-10-26-17)15-7-24-16-4-3-13(18(20)21)28-30(15)16;20-19(21)15-1-2-17-24-11-16(28(17)25-15)13-3-4-23-18(9-13)27-8-7-26-6-5-22-10-14(26)12-27;2*1-31(29,30)24-8-12-6-14(28)11-26(10-12)18-7-13(4-5-22-18)16-9-23-17-3-2-15(19(20)21)25-27(16)17/h2-5,10-11,15,20H,6-9,12-13H2,1H3;3-5,7,10-12,18,27H,6,8-9H2,1-2H3;1-4,9,11,14,19,22H,5-8,10,12H2;2*2-5,7,9,12,14,19,24,28H,6,8,10-11H2,1H3/t;11-,12+;;;/m.0.../s1.
What are the key properties of 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide?
2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 2241.39 g/mol, XLogP of 8.63, 25 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;bis(N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-5-hydroxypiperidin-3-yl]methyl]methanesulfonamide);8-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine;N-[[(3S,5S)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 158169558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).