4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C52H48F6N10O4S2 — CID 158105306

IUPAC4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(=O)(=O)c4ccccc4)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H24F3N5O3S.C26H24F3N5OS/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)38(36,37)19-5-3-2-4-6-19;1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35);2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35)
InChIKeyFPTHTZSWMXBELK-UHFFFAOYSA-N
MW1055.14 g/mol
LogP10.91
Rot. Bonds16

About 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 158105306) has the molecular formula C52H48F6N10O4S2 and a molecular weight of 1055.14 g/mol. Its IUPAC name is 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID158105306
Molecular FormulaC52H48F6N10O4S2
Molecular Weight1055.14 g/mol
Exact Mass1054.32
IUPAC Name4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(=O)(=O)c4ccccc4)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H24F3N5O3S.C26H24F3N5OS/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)38(36,37)19-5-3-2-4-6-19;1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35);2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35)
InChIKeyFPTHTZSWMXBELK-UHFFFAOYSA-N
XLogP10.91
TPSA176.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.14
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide with MolForge

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Related Compounds

US10138241, Example 39
CID 134328497
US10138241, Example 33
CID 134328591
US10138241, Example 20
CID 134328438
US10138241, Example 19
CID 134328476
US10138241, Example 80
CID 134328488
US10138241, Example 27
CID 134328521
2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 23537339
N-cyclopropyl-4-[6-(3,5-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928487
N-cyclopropyl-4-[6-(4-fluoro-2-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928488
4-[6-cyclohexylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 56928700
N-cyclopropyl-2-methyl-4-[6-(2-morpholin-4-ylethylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56928804
N-cyclopropyl-4-[6-(2,6-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928805

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 158105306) is 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(S(=O)(=O)c4ccccc4)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is FPTHTZSWMXBELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S.C26H24F3N5OS/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)38(36,37)19-5-3-2-4-6-19;1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)22-15-31-24-21(30-12-11-26(27,28)29)14-23(33-34(22)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35);2-7,10,13-15,18,30H,8-9,11-12H2,1H3,(H,32,35).
What are the key properties of 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 1055.14 g/mol, XLogP of 10.91, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzenesulfonyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 158105306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).