3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid

C50H55F2N13O7S4 — CID 160562065

IUPAC3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12
InChIInChI=1S/C25H28FN7O3S2.C25H27FN6O4S2/c1-31(25-29-21(15-37-25)16-3-5-18(26)6-4-16)24-20(7-9-22(27)34)28-23-10-8-19(30-33(23)24)17-11-13-32(14-12-17)38(2,35)36;1-30(25-28-21(15-37-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)38(2,35)36/h3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34);3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34)
InChIKeyQZLFQAWCNIVOBM-UHFFFAOYSA-N
MW1116.34 g/mol
LogP7.23
Rot. Bonds16

About 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid

3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (PubChem CID 160562065) has the molecular formula C50H55F2N13O7S4 and a molecular weight of 1116.34 g/mol. Its IUPAC name is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
PubChem CID160562065
Molecular FormulaC50H55F2N13O7S4
Molecular Weight1116.34 g/mol
Exact Mass1115.32
IUPAC Name3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
SMILESCN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12
InChIInChI=1S/C25H28FN7O3S2.C25H27FN6O4S2/c1-31(25-29-21(15-37-25)16-3-5-18(26)6-4-16)24-20(7-9-22(27)34)28-23-10-8-19(30-33(23)24)17-11-13-32(14-12-17)38(2,35)36;1-30(25-28-21(15-37-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)38(2,35)36/h3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34);3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34)
InChIKeyQZLFQAWCNIVOBM-UHFFFAOYSA-N
XLogP7.23
TPSA247.79 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.34
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid with MolForge

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Related Compounds

3-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl) piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanamide
CID 117761962
3-[3-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
CID 117794929
Methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
CID 122434510
4-[[1-[2-Ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid
CID 126662607
3-[3-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
CID 126689785
3-[3-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide
CID 126689786
Methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfinylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
CID 126690042
Methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
CID 126690045
3-[3-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
CID 126690117
3-[3-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;bis(3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile)
CID 157312906
N-tert-butyl-5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 157819210
3-[3-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile
CID 158909967

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (CID 160562065) is 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(=O)O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.CN(c1nc(-c2ccc(F)cc2)cs1)c1c(CCC(N)=O)nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn12.
What is the InChIKey of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?
The InChIKey is QZLFQAWCNIVOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3S2.C25H27FN6O4S2/c1-31(25-29-21(15-37-25)16-3-5-18(26)6-4-16)24-20(7-9-22(27)34)28-23-10-8-19(30-33(23)24)17-11-13-32(14-12-17)38(2,35)36;1-30(25-28-21(15-37-25)16-3-5-18(26)6-4-16)24-20(8-10-23(33)34)27-22-9-7-19(29-32(22)24)17-11-13-31(14-12-17)38(2,35)36/h3-6,8,10,15,17H,7,9,11-14H2,1-2H3,(H2,27,34);3-7,9,15,17H,8,10-14H2,1-2H3,(H,33,34).
What are the key properties of 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?
3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid has a molecular weight of 1116.34 g/mol, XLogP of 7.23, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanamide;3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is sourced from PubChem (CID 160562065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).