3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide

C92H101ClF6N30O11S3 — CID 159118955

IUPAC3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide
SMILESCC(=O)N1CCN(c2cc(-c3cnc4ccc(C(=O)O)nn34)ccn2)CC1.CC(=O)N1CCN(c2cccc(-c3cnc4ccc(C(F)F)nn34)n2)CC1.CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)c(Cl)cn2)C1.CS(=O)(=O)NCC1CN(c2cc(-c3cnc4cccnn34)ccn2)CCO1.Cc1cnc(N2CCCC(CNS(C)(=O)=O)C2)cc1-c1cnc2ccc(C(F)F)nn12
InChIInChI=1S/C20H24F2N6O2S.C19H21ClF2N6O2S.C18H18F2N6O.C18H18N6O3.C17H20N6O3S/c1-13-9-23-19(27-7-3-4-14(12-27)10-25-31(2,29)30)8-15(13)17-11-24-18-6-5-16(20(21)22)26-28(17)18;1-31(29,30)25-8-12-3-2-6-27(11-12)18-7-13(14(20)9-23-18)16-10-24-17-5-4-15(19(21)22)26-28(16)17;1-12(27)24-7-9-25(10-8-24)17-4-2-3-13(22-17)15-11-21-16-6-5-14(18(19)20)23-26(15)16;1-12(25)22-6-8-23(9-7-22)17-10-13(4-5-19-17)15-11-20-16-3-2-14(18(26)27)21-24(15)16;1-27(24,25)21-10-14-12-22(7-8-26-14)17-9-13(4-6-18-17)15-11-19-16-3-2-5-20-23(15)16/h5-6,8-9,11,14,20,25H,3-4,7,10,12H2,1-2H3;4-5,7,9-10,12,19,25H,2-3,6,8,11H2,1H3;2-6,11,18H,7-10H2,1H3;2-5,10-11H,6-9H2,1H3,(H,26,27);2-6,9,11,14,21H,7-8,10,12H2,1H3
InChIKeyKFLCPMPDJCLPTE-UHFFFAOYSA-N
MW2048.66 g/mol
LogP10.05
Rot. Bonds23

About 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide

3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide (PubChem CID 159118955) has the molecular formula C92H101ClF6N30O11S3 and a molecular weight of 2048.66 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide
PubChem CID159118955
Molecular FormulaC92H101ClF6N30O11S3
Molecular Weight2048.66 g/mol
Exact Mass2046.70
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide
SMILESCC(=O)N1CCN(c2cc(-c3cnc4ccc(C(=O)O)nn34)ccn2)CC1.CC(=O)N1CCN(c2cccc(-c3cnc4ccc(C(F)F)nn34)n2)CC1.CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)c(Cl)cn2)C1.CS(=O)(=O)NCC1CN(c2cc(-c3cnc4cccnn34)ccn2)CCO1.Cc1cnc(N2CCCC(CNS(C)(=O)=O)C2)cc1-c1cnc2ccc(C(F)F)nn12
InChIInChI=1S/C20H24F2N6O2S.C19H21ClF2N6O2S.C18H18F2N6O.C18H18N6O3.C17H20N6O3S/c1-13-9-23-19(27-7-3-4-14(12-27)10-25-31(2,29)30)8-15(13)17-11-24-18-6-5-16(20(21)22)26-28(17)18;1-31(29,30)25-8-12-3-2-6-27(11-12)18-7-13(14(20)9-23-18)16-10-24-17-5-4-15(19(21)22)26-28(16)17;1-12(27)24-7-9-25(10-8-24)17-4-2-3-13(22-17)15-11-21-16-6-5-14(18(19)20)23-26(15)16;1-12(25)22-6-8-23(9-7-22)17-10-13(4-5-19-17)15-11-20-16-3-2-14(18(26)27)21-24(15)16;1-27(24,25)21-10-14-12-22(7-8-26-14)17-9-13(4-6-18-17)15-11-19-16-3-2-5-20-23(15)16/h5-6,8-9,11,14,20,25H,3-4,7,10,12H2,1-2H3;4-5,7,9-10,12,19,25H,2-3,6,8,11H2,1H3;2-6,11,18H,7-10H2,1H3;2-5,10-11H,6-9H2,1H3,(H,26,27);2-6,9,11,14,21H,7-8,10,12H2,1H3
InChIKeyKFLCPMPDJCLPTE-UHFFFAOYSA-N
XLogP10.05
TPSA457.26 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms143
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.66
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide (CID 159118955) is 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide is CC(=O)N1CCN(c2cc(-c3cnc4ccc(C(=O)O)nn34)ccn2)CC1.CC(=O)N1CCN(c2cccc(-c3cnc4ccc(C(F)F)nn34)n2)CC1.CS(=O)(=O)NCC1CCCN(c2cc(-c3cnc4ccc(C(F)F)nn34)c(Cl)cn2)C1.CS(=O)(=O)NCC1CN(c2cc(-c3cnc4cccnn34)ccn2)CCO1.Cc1cnc(N2CCCC(CNS(C)(=O)=O)C2)cc1-c1cnc2ccc(C(F)F)nn12.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide?
The InChIKey is KFLCPMPDJCLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2S.C19H21ClF2N6O2S.C18H18F2N6O.C18H18N6O3.C17H20N6O3S/c1-13-9-23-19(27-7-3-4-14(12-27)10-25-31(2,29)30)8-15(13)17-11-24-18-6-5-16(20(21)22)26-28(17)18;1-31(29,30)25-8-12-3-2-6-27(11-12)18-7-13(14(20)9-23-18)16-10-24-17-5-4-15(19(21)22)26-28(16)17;1-12(27)24-7-9-25(10-8-24)17-4-2-3-13(22-17)15-11-21-16-6-5-14(18(19)20)23-26(15)16;1-12(25)22-6-8-23(9-7-22)17-10-13(4-5-19-17)15-11-20-16-3-2-14(18(26)27)21-24(15)16;1-27(24,25)21-10-14-12-22(7-8-26-14)17-9-13(4-6-18-17)15-11-19-16-3-2-5-20-23(15)16/h5-6,8-9,11,14,20,25H,3-4,7,10,12H2,1-2H3;4-5,7,9-10,12,19,25H,2-3,6,8,11H2,1H3;2-6,11,18H,7-10H2,1H3;2-5,10-11H,6-9H2,1H3,(H,26,27);2-6,9,11,14,21H,7-8,10,12H2,1H3.
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide?
3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide has a molecular weight of 2048.66 g/mol, XLogP of 10.05, 23 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]imidazo[1,2-b]pyridazine-6-carboxylic acid;N-[[1-[5-chloro-4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[4-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-5-methyl-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;N-[[4-(4-imidazo[1,2-b]pyridazin-3-yl-2-pyridinyl)morpholin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 159118955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).