N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H32F3N5OS — CID 56928806

IUPACN-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCC(C)(C)C)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H32F3N5OS/c1-16-13-17(5-8-19(16)24(35)32-18-6-7-18)21-15-31-23-20(30-11-9-26(27,28)29)14-22(33-34(21)23)36-12-10-25(2,3)4/h5,8,13-15,18,30H,6-7,9-12H2,1-4H3,(H,32,35)
InChIKeyJPKPOUUAUJTTRU-UHFFFAOYSA-N
MW519.64 g/mol
LogP6.49
Rot. Bonds9

About N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56928806) has the molecular formula C26H32F3N5OS and a molecular weight of 519.64 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID56928806
Molecular FormulaC26H32F3N5OS
Molecular Weight519.64 g/mol
Exact Mass519.23
IUPAC NameN-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCC(C)(C)C)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C26H32F3N5OS/c1-16-13-17(5-8-19(16)24(35)32-18-6-7-18)21-15-31-23-20(30-11-9-26(27,28)29)14-22(33-34(21)23)36-12-10-25(2,3)4/h5,8,13-15,18,30H,6-7,9-12H2,1-4H3,(H,32,35)
InChIKeyJPKPOUUAUJTTRU-UHFFFAOYSA-N
XLogP6.49
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56928806) is N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(SCCC(C)(C)C)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is JPKPOUUAUJTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5OS/c1-16-13-17(5-8-19(16)24(35)32-18-6-7-18)21-15-31-23-20(30-11-9-26(27,28)29)14-22(33-34(21)23)36-12-10-25(2,3)4/h5,8,13-15,18,30H,6-7,9-12H2,1-4H3,(H,32,35).
What are the key properties of N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 519.64 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3,3-dimethylbutylsulfanyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56928806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).